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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-13 11:48:37 UTC

Update Date

2022-03-07 02:57:14 UTC

HMDB ID

HMDB0041932

Secondary Accession Numbers

HMDB41932

Metabolite Identification

Common Name

Methylephedrine

Description

Methylephedrine belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on Methylephedrine.

Structure

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

HMDB0041932
     RDKit          3D
Methylephedrine
 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.2715   -1.8386    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342   -0.6569   -0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308   -0.5719   -1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -1.8907   -1.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    0.0618   -0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128   -0.6004    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831    0.0072    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511    1.3053    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    1.9748   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    1.3809   -1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222    0.5750   -0.1493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720    0.4068    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516    0.8429    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366   -2.0076    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -1.7886    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591   -2.7227   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318   -0.8987   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -0.0460   -2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787   -2.0632   -1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -1.6310    0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619   -0.5286    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931    1.7885    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    3.0070   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    1.9145   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842    1.3901   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3064    0.0054    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444   -0.3397   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496    1.6197    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337   -0.0250    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768    1.3298    1.1553 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 11 13  1  0
 10  5  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
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
M  END

HMDB0041932
     RDKit          3D
Methylephedrine
 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.2715   -1.8386    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342   -0.6569   -0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308   -0.5719   -1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -1.8907   -1.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    0.0618   -0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128   -0.6004    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831    0.0072    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511    1.3053    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    1.9748   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    1.3809   -1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222    0.5750   -0.1493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720    0.4068    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516    0.8429    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366   -2.0076    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -1.7886    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591   -2.7227   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318   -0.8987   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -0.0460   -2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787   -2.0632   -1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -1.6310    0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619   -0.5286    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931    1.7885    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    3.0070   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    1.9145   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842    1.3901   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3064    0.0054    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444   -0.3397   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496    1.6197    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337   -0.0250    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768    1.3298    1.1553 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 11 13  1  0
 10  5  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
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 12 25  1  0
 12 26  1  0
 12 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      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   12                                                            
CONECT    3   12                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   10                                                       
CONECT    8    6   10                                                       
CONECT    9    1   11   12                                                  
CONECT   10    7    8   11                                                  
CONECT   11    9   10   13                                                  
CONECT   12    2    3    9                                                  
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0041932
HETATM    1  C1  UNL     1      -1.272  -1.839   0.187  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.234  -0.657  -0.710  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.031  -0.572  -1.486  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.316  -1.891  -1.918  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.169   0.062  -0.803  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.913  -0.600   0.143  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.983   0.007   0.787  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.351   1.305   0.506  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.611   1.975  -0.442  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.547   1.381  -1.086  1.00  0.00           C  
HETATM   11  N1  UNL     1      -1.722   0.575  -0.149  1.00  0.00           N  
HETATM   12  C10 UNL     1      -3.172   0.407   0.122  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.152   0.843   1.167  1.00  0.00           C  
HETATM   14  H1  UNL     1      -2.337  -2.008   0.472  1.00  0.00           H  
HETATM   15  H2  UNL     1      -0.607  -1.789   1.065  1.00  0.00           H  
HETATM   16  H3  UNL     1      -0.959  -2.723  -0.407  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.032  -0.899  -1.514  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.201  -0.046  -2.460  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.279  -2.063  -1.958  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.662  -1.631   0.392  1.00  0.00           H  
HETATM   21  H8  UNL     1       3.562  -0.529   1.536  1.00  0.00           H  
HETATM   22  H9  UNL     1       4.193   1.789   1.014  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.889   3.007  -0.677  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.976   1.915  -1.825  1.00  0.00           H  
HETATM   25  H12 UNL     1      -3.684   1.390  -0.033  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.306   0.005   1.136  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.544  -0.340  -0.597  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.850   1.620   1.611  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.234  -0.025   1.837  1.00  0.00           H  
HETATM   30  H17 UNL     1      -0.177   1.330   1.155  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   11   17
CONECT    3    4    5   18
CONECT    4   19
CONECT    5    6    6   10
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   24
CONECT   11   12   13
CONECT   12   25   26   27
CONECT   13   28   29   30
END

HMDB0041932
     RDKit          3D
Methylephedrine
 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.2715   -1.8386    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342   -0.6569   -0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308   -0.5719   -1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -1.8907   -1.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    0.0618   -0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128   -0.6004    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831    0.0072    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511    1.3053    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    1.9748   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    1.3809   -1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222    0.5750   -0.1493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720    0.4068    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516    0.8429    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366   -2.0076    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -1.7886    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591   -2.7227   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318   -0.8987   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -0.0460   -2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787   -2.0632   -1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -1.6310    0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619   -0.5286    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931    1.7885    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    3.0070   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    1.9145   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842    1.3901   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3064    0.0054    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444   -0.3397   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496    1.6197    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337   -0.0250    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768    1.3298    1.1553 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 11 13  1  0
 10  5  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
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(1R,2S)-(-)-N-Methylephedrine	HMDB
(1Rs,2Rs)-2-Dimethylamino-1-phenylpropan-1-ol	HMDB
DL-Methylephedrine hydrochloride	HMDB
Erythro-alpha-[1-(dimethylamino)ethyl]benzyl alcohol	HMDB
L-Methylephedrine hydrochloride	HMDB
Methylephedrin	HMDB
N,N-Dimethylnorephedrine	HMDB
N,N-Dimethylnorephedrine2-dimethylamino-1-phenylpropanol	HMDB
N-Methylephedrine	HMDB
N-Methylephedrine hydrochloride, (r,s)-(+-)-isomer	HMDB
N-Methylephedrine hydrochloride, (S-(r,r))-isomer	HMDB
N-Methylephedrine hydrochloride, (r,r)-(+-)-isomer	HMDB
N-Methylephedrine hydrochloride, (r,s)-isomer	HMDB
N-Methylephedrine, (r,s)-(+-)-isomer	HMDB
N-Methylephedrine, (r,s)-isomer	HMDB
Methylpseudoephedrine	HMDB
N-Methylephedrine, (R-(r,s))-isomer	HMDB
N-Methylephedrine hydrochloride, (R-(r,s))-isomer	HMDB
N-Methylephedrine, (r,r)-isomer	HMDB
N-Methylephedrine, (S-(r,r))-isomer	HMDB
Methylephedrine	MeSH

Chemical Formula

C₁₁H₁₇NO

Average Molecular Weight

179.2588

Monoisotopic Molecular Weight

179.131014171

IUPAC Name

2-(dimethylamino)-1-phenylpropan-1-ol

Traditional Name

N-methylephedrine

CAS Registry Number

552-79-4

SMILES

CC(C(O)C1=CC=CC=C1)N(C)C

InChI Identifier

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

InChI Key

FMCGSUUBYTWNDP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Aralkylamine
1,2-aminoalcohol
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Organic nitrogen compound
Aromatic alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 24029555)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	87.5 °C	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
Water Solubility	15.4 g/L	ALOGPS
logP	1.73	ALOGPS
logP	1.7	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	13.88	ChemAxon
pKa (Strongest Basic)	8.86	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	23.47 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	54.98 m³·mol⁻¹	ChemAxon
Polarizability	20.74 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]+	140.183	31661259
DarkChem	[M-H]-	138.612	31661259
DeepCCS	[M+H]+	142.82	30932474
DeepCCS	[M-H]-	140.425	30932474
DeepCCS	[M-2H]-	175.358	30932474
DeepCCS	[M+Na]+	149.757	30932474
AllCCS	[M+H]+	141.5	32859911
AllCCS	[M+H-H2O]+	137.3	32859911
AllCCS	[M+NH4]+	145.5	32859911
AllCCS	[M+Na]+	146.6	32859911
AllCCS	[M-H]-	143.6	32859911
AllCCS	[M+Na-2H]-	144.7	32859911
AllCCS	[M+HCOO]-	146.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methylephedrine	CC(C(O)C1=CC=CC=C1)N(C)C	1979.9	Standard polar	33892256
Methylephedrine	CC(C(O)C1=CC=CC=C1)N(C)C	1405.6	Standard non polar	33892256
Methylephedrine	CC(C(O)C1=CC=CC=C1)N(C)C	1430.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methylephedrine,1TMS,isomer #1	CC(C(O[Si](C)(C)C)C1=CC=CC=C1)N(C)C	1411.4	Semi standard non polar	33892256
Methylephedrine,1TBDMS,isomer #1	CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)N(C)C	1646.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methylephedrine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9200000000-79b7f4e29a3be4810678	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylephedrine GC-MS (1 TMS) - 70eV, Positive	splash10-00b9-9610000000-cc8cbc37dfe647d1c62e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylephedrine 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 - Methylephedrine 10V, Positive-QTOF	splash10-03e9-0900000000-ee71548fbb81afb3eaef	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylephedrine 20V, Positive-QTOF	splash10-03k9-3900000000-52e91d48126d1292242c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylephedrine 40V, Positive-QTOF	splash10-05fu-9200000000-d5c2133d3865c1ce7e8e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylephedrine 10V, Negative-QTOF	splash10-004i-0900000000-e105f7644e81238b9c1e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylephedrine 20V, Negative-QTOF	splash10-01t9-1900000000-009c8f68a7f75f06cb0f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylephedrine 40V, Negative-QTOF	splash10-056r-9700000000-ab9a9815af94ed272465	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylephedrine 10V, Positive-QTOF	splash10-03e9-0900000000-7c8dfad7057790bea097	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylephedrine 20V, Positive-QTOF	splash10-03dl-5900000000-443c3e784905396fa14e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylephedrine 40V, Positive-QTOF	splash10-004l-9200000000-2e9f3fe06765b5573853	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylephedrine 10V, Negative-QTOF	splash10-004i-3900000000-105d6f16ea1eaadeff3d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylephedrine 20V, Negative-QTOF	splash10-016r-4900000000-b624ea1de4838ea268df	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylephedrine 40V, Negative-QTOF	splash10-004i-9100000000-763c68e4539ea362dffc	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24029555	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

C00032016

Chemspider ID

4221

KEGG Compound ID

C13639

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methylephedrine

METLIN ID

Not Available

PubChem Compound

4374

PDB ID

Not Available

ChEBI ID

90046

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

Not Available

Showing metabocard for Methylephedrine (HMDB0041932)

MOL for HMDB0041932 (Methylephedrine)

3D MOL for HMDB0041932 (Methylephedrine)

3D SDF for HMDB0041932 (Methylephedrine)

3D-SDF for HMDB0041932 (Methylephedrine)

PDB for HMDB0041932 (Methylephedrine)

3D PDB for HMDB0041932 (Methylephedrine)

SMILES for HMDB0041932 (Methylephedrine)

INCHI for HMDB0041932 (Methylephedrine)

Structure for HMDB0041932 (Methylephedrine)

3D Structure for HMDB0041932 (Methylephedrine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra