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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2023-02-21 17:18:30 UTC

HMDB ID

HMDB0015452

Secondary Accession Numbers

HMDB15452

Metabolite Identification

Common Name

Mephentermine

Description

Mephentermine, also known as mefenterdrin, belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Mephentermine is a drug which is used to maintain blood pressure in hypotensive states. Based on a literature review a significant number of articles have been published on Mephentermine.

Structure

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

HMDB0015452
     RDKit          3D
Mephentermine
 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.0630    1.4354    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    0.4602    1.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -0.3180    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090    0.5934   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844   -1.0386    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -1.3693    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -0.6982   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583   -0.3194   -1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    0.3005   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    0.5713   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    0.1912    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040   -0.4257    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166    2.4672    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604    1.2730    2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807    1.4721    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121   -0.0978    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.0129   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570    1.1598   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043    1.3477   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   -1.9836   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465   -0.4775   -0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592   -1.3374    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -1.9805   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -2.0518    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483   -0.5024   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578    0.6070   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710    1.0572   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    0.3809    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -0.7037    2.0619 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
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
M  END

HMDB0015452
     RDKit          3D
Mephentermine
 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.0630    1.4354    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    0.4602    1.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -0.3180    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090    0.5934   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844   -1.0386    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -1.3693    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -0.6982   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583   -0.3194   -1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    0.3005   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    0.5713   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    0.1912    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040   -0.4257    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166    2.4672    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604    1.2730    2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807    1.4721    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121   -0.0978    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.0129   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570    1.1598   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043    1.3477   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   -1.9836   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465   -0.4775   -0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592   -1.3374    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -1.9805   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -2.0518    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483   -0.5024   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578    0.6070   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710    1.0572   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    0.3809    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -0.7037    2.0619 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
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1365                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       7.081   2.310   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       5.748   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.977   2.874   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.518   0.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.748  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.080  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.748  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.080  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4    5                                             
CONECT    3    2    6                                                       
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    3    8    9                                                  
CONECT    7    1                                                            
CONECT    8    6   10                                                       
CONECT    9    6   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   12                                                       
CONECT   12   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0015452
HETATM    1  C1  UNL     1      -2.063   1.435   1.593  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.074   0.460   1.334  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.259  -0.318   0.145  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.209   0.593  -1.064  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.584  -1.039   0.094  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.147  -1.369   0.014  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.186  -0.698  -0.057  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.758  -0.319  -1.256  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.990   0.301  -1.290  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.706   0.571  -0.141  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.132   0.191   1.068  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.904  -0.426   1.087  1.00  0.00           C  
HETATM   13  H1  UNL     1      -1.617   2.467   1.706  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.660   1.273   2.508  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.781   1.472   0.751  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.912  -0.098   2.192  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.127  -0.013  -2.005  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.157   1.160  -1.167  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.404   1.348  -0.989  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.424  -1.984  -0.469  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.347  -0.478  -0.489  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.959  -1.337   1.094  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.332  -1.981  -0.894  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.145  -2.052   0.881  1.00  0.00           H  
HETATM   25  H13 UNL     1       1.248  -0.502  -2.201  1.00  0.00           H  
HETATM   26  H14 UNL     1       3.458   0.607  -2.228  1.00  0.00           H  
HETATM   27  H15 UNL     1       4.671   1.057  -0.173  1.00  0.00           H  
HETATM   28  H16 UNL     1       3.650   0.381   1.982  1.00  0.00           H  
HETATM   29  H17 UNL     1       1.498  -0.704   2.062  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16
CONECT    3    4    5    6
CONECT    4   17   18   19
CONECT    5   20   21   22
CONECT    6    7   23   24
CONECT    7    8    8   12
CONECT    8    9   25
CONECT    9   10   10   26
CONECT   10   11   27
CONECT   11   12   12   28
CONECT   12   29
END

HMDB0015452
     RDKit          3D
Mephentermine
 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.0630    1.4354    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    0.4602    1.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -0.3180    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090    0.5934   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844   -1.0386    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -1.3693    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -0.6982   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583   -0.3194   -1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    0.3005   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    0.5713   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    0.1912    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040   -0.4257    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166    2.4672    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604    1.2730    2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807    1.4721    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121   -0.0978    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.0129   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570    1.1598   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043    1.3477   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   -1.9836   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465   -0.4775   -0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592   -1.3374    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -1.9805   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -2.0518    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483   -0.5024   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578    0.6070   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710    1.0572   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    0.3809    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -0.7037    2.0619 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
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Mefenterdrin	HMDB
Mefentermin	HMDB
Mephenterdrine	HMDB
Mephenterdrinum	HMDB
Mephetedrine	HMDB
N-Methylphentermine	HMDB
Mephentermine sulfate	HMDB
Mephentermine sulfate (2:1)	HMDB
Sulfate, mephentermine	HMDB

Chemical Formula

C₁₁H₁₇N

Average Molecular Weight

163.2594

Monoisotopic Molecular Weight

163.136099549

IUPAC Name

methyl(2-methyl-1-phenylpropan-2-yl)amine

Traditional Name

mephentermine

CAS Registry Number

100-92-5

SMILES

CNC(C)(C)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3

InChI Key

RXQCGGRTAILOIN-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
Aralkylamine
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

amphetamines (CHEBI:6755 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015452)

Source

Exogenous

Exogenous (HMDB: HMDB0015452)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	< 25 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.46 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.46 g/L	ALOGPS
logP	2.54	ALOGPS
logP	2.52	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	10.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.12 m³·mol⁻¹	ChemAxon
Polarizability	19.79 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]+	137.109	31661259
DarkChem	[M-H]-	135.914	31661259
DeepCCS	[M+H]+	138.199	30932474
DeepCCS	[M-H]-	134.432	30932474
DeepCCS	[M-2H]-	171.982	30932474
DeepCCS	[M+Na]+	147.521	30932474
AllCCS	[M+H]+	134.5	32859911
AllCCS	[M+H-H2O]+	130.1	32859911
AllCCS	[M+NH4]+	138.6	32859911
AllCCS	[M+Na]+	139.8	32859911
AllCCS	[M-H]-	139.8	32859911
AllCCS	[M+Na-2H]-	141.1	32859911
AllCCS	[M+HCOO]-	142.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.0 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7133 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.46 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1363.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	310.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	135.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	89.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	331.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	338.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	117.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	928.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	344.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1019.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	225.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	288.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	310.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	298.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mephentermine	CNC(C)(C)CC1=CC=CC=C1	1618.3	Standard polar	33892256
Mephentermine	CNC(C)(C)CC1=CC=CC=C1	1223.3	Standard non polar	33892256
Mephentermine	CNC(C)(C)CC1=CC=CC=C1	1231.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mephentermine,1TMS,isomer #1	CN(C(C)(C)CC1=CC=CC=C1)[Si](C)(C)C	1469.9	Semi standard non polar	33892256
Mephentermine,1TMS,isomer #1	CN(C(C)(C)CC1=CC=CC=C1)[Si](C)(C)C	1454.6	Standard non polar	33892256
Mephentermine,1TMS,isomer #1	CN(C(C)(C)CC1=CC=CC=C1)[Si](C)(C)C	1628.5	Standard polar	33892256
Mephentermine,1TBDMS,isomer #1	CN(C(C)(C)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	1684.2	Semi standard non polar	33892256
Mephentermine,1TBDMS,isomer #1	CN(C(C)(C)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	1687.8	Standard non polar	33892256
Mephentermine,1TBDMS,isomer #1	CN(C(C)(C)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	1742.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mephentermine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9000000000-8c3c568ff7b141e82b01	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mephentermine 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 - Mephentermine 10V, Positive-QTOF	splash10-03di-0900000000-7fbb7fb99f2d33928953	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mephentermine 20V, Positive-QTOF	splash10-03l0-8900000000-62be0ae63bdc0982b01e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mephentermine 40V, Positive-QTOF	splash10-00r6-9500000000-e9d86f6c0cc07b033696	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mephentermine 10V, Negative-QTOF	splash10-03di-0900000000-002195af1ec0efd4f4c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mephentermine 20V, Negative-QTOF	splash10-03di-0900000000-d021eee6ec55d6d378e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mephentermine 40V, Negative-QTOF	splash10-060r-9500000000-d43e492568a1fea50d99	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mephentermine 10V, Positive-QTOF	splash10-03dl-5900000000-b6b6be55e6fbad9406bd	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mephentermine 20V, Positive-QTOF	splash10-0006-9000000000-9cf81189fbf7c0b912c1	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mephentermine 40V, Positive-QTOF	splash10-0006-9000000000-5753edd1af91b0220ba1	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mephentermine 10V, Negative-QTOF	splash10-03di-0900000000-ae405858691fb08fe2d8	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mephentermine 20V, Negative-QTOF	splash10-03ec-3900000000-02a92f93c57d545d02c8	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mephentermine 40V, Negative-QTOF	splash10-0006-9000000000-d08927f07128de074d55	2021-10-11	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]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01365	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01365	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01365

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3549

KEGG Compound ID

C07889

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mephentermine

METLIN ID

Not Available

PubChem Compound

3677

PDB ID

Not Available

ChEBI ID

775185

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

Enzymes

Enzyme Details

1. Alpha-1A adrenergic receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This alpha-adrenergic receptor mediates its action by association with G proteins that activate a phosphatidylinositol- calcium second messenger system. Its effect is mediated by G(q) and G(11) proteins
Gene Name:: ADRA1A
Uniprot ID:: P35348
Molecular weight:: 51486.0

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Ahlquist RP: Present state of alpha- and beta-adrenergic drugs I. The adrenergic receptor. Am Heart J. 1976 Nov;92(5):661-4. [PubMed:10722 ]

Showing metabocard for Mephentermine (HMDB0015452)

MOL for HMDB0015452 (Mephentermine)

3D MOL for HMDB0015452 (Mephentermine)

3D SDF for HMDB0015452 (Mephentermine)

3D-SDF for HMDB0015452 (Mephentermine)

PDB for HMDB0015452 (Mephentermine)

3D PDB for HMDB0015452 (Mephentermine)

SMILES for HMDB0015452 (Mephentermine)

INCHI for HMDB0015452 (Mephentermine)

Structure for HMDB0015452 (Mephentermine)

3D Structure for HMDB0015452 (Mephentermine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra

Enzymes

References