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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:48:32 UTC

Update Date

2023-02-21 17:29:03 UTC

HMDB ID

HMDB0041930

Secondary Accession Numbers

HMDB41930

Metabolite Identification

Common Name

Methoxyphenamine

Description

Methoxyphenamine, also known as metoxifenamina or OMMA, 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 small amount of articles have been published on Methoxyphenamine.

Structure

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

HMDB0041930
     RDKit          3D
Methoxyphenamine
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.6855    0.7455   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    0.5355   -0.5691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612    0.2046    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970   -1.0792    1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013    0.4123    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021   -0.3223    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -1.4575   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -2.0993   -1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -1.5725   -1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190   -0.4130   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    0.2195   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480    1.3622    0.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5371    1.8868    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845    1.6226    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396    1.0826   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034   -0.1213   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055    1.4026   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274    1.0183    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -0.9120    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250   -1.7235    0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198   -1.6541    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    0.1053    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863    1.5218    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244   -1.8323   -0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -3.0023   -1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559   -2.0966   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352   -0.0821   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    2.5558    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536    2.5450   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544    1.1474    0.4567 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  2  0
 11 12  1  0
 12 13  1  0
 11  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
  9 26  1  0
 10 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
M  END

HMDB0041930
     RDKit          3D
Methoxyphenamine
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.6855    0.7455   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    0.5355   -0.5691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612    0.2046    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970   -1.0792    1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013    0.4123    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021   -0.3223    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -1.4575   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -2.0993   -1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -1.5725   -1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190   -0.4130   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    0.2195   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480    1.3622    0.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5371    1.8868    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845    1.6226    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396    1.0826   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034   -0.1213   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055    1.4026   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274    1.0183    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -0.9120    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250   -1.7235    0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198   -1.6541    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    0.1053    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863    1.5218    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244   -1.8323   -0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -3.0023   -1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559   -2.0966   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352   -0.0821   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    2.5558    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536    2.5450   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544    1.1474    0.4567 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  2  0
 11 12  1  0
 12 13  1  0
 11  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
  9 26  1  0
 10 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
M  END

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   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      -2.667   1.540   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  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -4.001   2.310   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    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4   10                                                       
CONECT    7    5   11                                                       
CONECT    8    9   10                                                       
CONECT    9    1    8   12                                                  
CONECT   10    6    8   11                                                  
CONECT   11    7   10   13                                                  
CONECT   12    2    9                                                       
CONECT   13    3   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0041930
HETATM    1  C1  UNL     1      -3.686   0.745  -0.584  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.270   0.536  -0.569  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.761   0.205   0.751  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.297  -1.079   1.300  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.301   0.412   0.903  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.602  -0.322   0.035  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.262  -1.458  -0.647  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.188  -2.099  -1.457  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.455  -1.572  -1.561  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.819  -0.413  -0.870  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.902   0.220  -0.070  1.00  0.00           C  
HETATM   12  O1  UNL     1       2.248   1.362   0.616  1.00  0.00           O  
HETATM   13  C11 UNL     1       3.537   1.887   0.501  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.985   1.623   0.054  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.940   1.083  -1.624  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.303  -0.121  -0.355  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.805   1.403  -0.916  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.227   1.018   1.405  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.939  -0.912   2.204  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.825  -1.724   0.571  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.420  -1.654   1.723  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.050   0.105   1.962  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.086   1.522   0.915  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.724  -1.832  -0.543  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.868  -3.002  -1.981  1.00  0.00           H  
HETATM   26  H13 UNL     1       3.156  -2.097  -2.202  1.00  0.00           H  
HETATM   27  H14 UNL     1       3.835  -0.082  -1.022  1.00  0.00           H  
HETATM   28  H15 UNL     1       3.738   2.556   1.396  1.00  0.00           H  
HETATM   29  H16 UNL     1       3.654   2.545  -0.392  1.00  0.00           H  
HETATM   30  H17 UNL     1       4.354   1.147   0.457  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   11
CONECT    7    8   24
CONECT    8    9    9   25
CONECT    9   10   26
CONECT   10   11   11   27
CONECT   11   12
CONECT   12   13
CONECT   13   28   29   30
END

HMDB0041930
     RDKit          3D
Methoxyphenamine
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.6855    0.7455   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    0.5355   -0.5691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612    0.2046    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970   -1.0792    1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013    0.4123    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021   -0.3223    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -1.4575   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -2.0993   -1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -1.5725   -1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190   -0.4130   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    0.2195   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480    1.3622    0.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5371    1.8868    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845    1.6226    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396    1.0826   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034   -0.1213   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055    1.4026   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274    1.0183    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -0.9120    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250   -1.7235    0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198   -1.6541    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    0.1053    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863    1.5218    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244   -1.8323   -0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -3.0023   -1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559   -2.0966   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352   -0.0821   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    2.5558    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536    2.5450   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544    1.1474    0.4567 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  2  0
 11 12  1  0
 12 13  1  0
 11  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
  9 26  1  0
 10 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methoxymethamphetamine	ChEBI
Methoxiphenadrin	ChEBI
Methoxyphenamin	ChEBI
Methoxyphenaminum	ChEBI
Metoxifenamina	ChEBI
OMMA	ChEBI
1-(O-Methoxyphenyl)-2-methylaminopropane	HMDB
2-Methoxy-N,alpha-dimethyl-benzeneethanamine	HMDB
2-Methoxy-N,alpha-dimethylbenzeneethanamine	HMDB
2-Methoxy-N,alpha-dimethylphenethylamine	HMDB
2-Methoxy-N-methylamphetamine	HMDB
alpha-(2-Methoxyphenyl)-beta-methylaminopropane	HMDB
beta-(O-Methoxyphenyl)isopropylmethylamine	HMDB
Methamphetamine, 2-methoxy	HMDB
Methoxyphenadrine	HMDB
Methoxyphenamine hydrochloride	HMDB
O-Methoxy-N,alpha-dimethyl-phenethylamine	HMDB
Orthoxine	HMDB
Ortodrinex	HMDB
Ortoxine	HMDB
Methoxyphenamine, (S)-isomer	HMDB
1-(2-Methoxyphenyl)-2-methylaminopropane	HMDB
Methoxyphenamine hydrochloride, (R)-isomer	HMDB
Methoxyphenamine hydrochloride, (+-)-isomer	HMDB
Mimexina	HMDB

Chemical Formula

C₁₁H₁₇NO

Average Molecular Weight

179.2588

Monoisotopic Molecular Weight

179.131014171

IUPAC Name

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

Traditional Name

methoxyphenamine

CAS Registry Number

93-30-1

SMILES

CNC(C)CC1=CC=CC=C1OC

InChI Identifier

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

InChI Key

OEHAYUOVELTAPG-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

Cellular substructure

Membrane (HMDB: HMDB0041930)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	< 25 °C	Not Available
Boiling Point	248.91 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1.31 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.307 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.78 g/L	ALOGPS
logP	2.13	ALOGPS
logP	2.08	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	10.04	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	20.79 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
DarkChem	[M+H]+	142.054	31661259
DarkChem	[M-H]-	140.089	31661259
DeepCCS	[M+H]+	139.207	30932474
DeepCCS	[M-H]-	135.502	30932474
DeepCCS	[M-2H]-	173.158	30932474
DeepCCS	[M+Na]+	148.697	30932474
AllCCS	[M+H]+	141.1	32859911
AllCCS	[M+H-H2O]+	136.8	32859911
AllCCS	[M+NH4]+	145.1	32859911
AllCCS	[M+Na]+	146.2	32859911
AllCCS	[M-H]-	143.8	32859911
AllCCS	[M+Na-2H]-	145.0	32859911
AllCCS	[M+HCOO]-	146.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methoxyphenamine	CNC(C)CC1=CC=CC=C1OC	1803.3	Standard polar	33892256
Methoxyphenamine	CNC(C)CC1=CC=CC=C1OC	1394.1	Standard non polar	33892256
Methoxyphenamine	CNC(C)CC1=CC=CC=C1OC	1396.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methoxyphenamine,1TMS,isomer #1	COC1=CC=CC=C1CC(C)N(C)[Si](C)(C)C	1597.2	Semi standard non polar	33892256
Methoxyphenamine,1TMS,isomer #1	COC1=CC=CC=C1CC(C)N(C)[Si](C)(C)C	1604.0	Standard non polar	33892256
Methoxyphenamine,1TBDMS,isomer #1	COC1=CC=CC=C1CC(C)N(C)[Si](C)(C)C(C)(C)C	1828.1	Semi standard non polar	33892256
Methoxyphenamine,1TBDMS,isomer #1	COC1=CC=CC=C1CC(C)N(C)[Si](C)(C)C(C)(C)C	1829.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methoxyphenamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9200000000-d79e651be7bca6f4ff90	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methoxyphenamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methoxyphenamine 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 - Methoxyphenamine 10V, Positive-QTOF	splash10-001i-0900000000-cea6fc2a6ec4f62450e8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxyphenamine 20V, Positive-QTOF	splash10-001j-3900000000-f64e7b7dadb7eca752c6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxyphenamine 40V, Positive-QTOF	splash10-0avl-9500000000-99f9b3b85d6fcd1ee9a4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxyphenamine 10V, Negative-QTOF	splash10-004i-0900000000-c973e322dec46e988c09	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxyphenamine 20V, Negative-QTOF	splash10-004i-0900000000-20b78d19346244f16a32	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxyphenamine 40V, Negative-QTOF	splash10-053r-4900000000-3348760ffb67196c1f83	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxyphenamine 10V, Negative-QTOF	splash10-004i-0900000000-043d9f55ea2b754eca8a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxyphenamine 20V, Negative-QTOF	splash10-05di-0900000000-6ab64eadf63ebf6a07f4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxyphenamine 40V, Negative-QTOF	splash10-0a4i-4900000000-4edd4cad2aea79d6c6df	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxyphenamine 10V, Positive-QTOF	splash10-001j-0900000000-1fc9e5cd7bbf2beb821a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxyphenamine 20V, Positive-QTOF	splash10-00di-3900000000-44a3fe66572334749939	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxyphenamine 40V, Positive-QTOF	splash10-002f-9200000000-5e2ae7b1af060465a80a	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB13624

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3974

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methoxyphenamine

METLIN ID

Not Available

PubChem Compound

4117

PDB ID

Not Available

ChEBI ID

134817

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1625321

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Methoxyphenamine (HMDB0041930)

MOL for HMDB0041930 (Methoxyphenamine)

3D MOL for HMDB0041930 (Methoxyphenamine)

3D SDF for HMDB0041930 (Methoxyphenamine)

3D-SDF for HMDB0041930 (Methoxyphenamine)

PDB for HMDB0041930 (Methoxyphenamine)

3D PDB for HMDB0041930 (Methoxyphenamine)

SMILES for HMDB0041930 (Methoxyphenamine)

INCHI for HMDB0041930 (Methoxyphenamine)

Structure for HMDB0041930 (Methoxyphenamine)

3D Structure for HMDB0041930 (Methoxyphenamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra