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Showing metabocard for 4-Methylamphetamine (HMDB0246503)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:31:15 UTC
Update Date2022-09-22 17:44:20 UTC
HMDB IDHMDB0246503
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Methylamphetamine
Description4-Methylamphetamine 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 significant number of articles have been published on 4-Methylamphetamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-methylamphetamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Methylamphetamine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246503 (4-Methylamphetamine)


  Mrv1652309112101312D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246503 (4-Methylamphetamine)

HMDB0246503
     RDKit          3D
4-Methylamphetamine
 26 26  0  0  0  0  0  0  0  0999 V2000
    4.0723   -0.3939   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252   -0.0515    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591    0.9157   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246    1.2104   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    0.5647    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998    0.9015    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.0609   -0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573   -1.4089   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571    0.4491   -0.1701 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -0.4004    1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656   -0.7160    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435   -0.3353   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194    0.3231    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300   -1.4460    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829    1.4363   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067    1.9819   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452    0.7928    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194    1.9614    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1098    0.1921   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585   -1.6621    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321   -1.7911   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357   -1.9402   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353    1.4344    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209    0.3523   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651   -0.9419    1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272   -1.4894    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  5 10  1  0
 10 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
M  END
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3D SDF for HMDB0246503 (4-Methylamphetamine)


  Mrv1652309112101312D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246503

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N)CC1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N/c1-8-3-5-10(6-4-8)7-9(2)11/h3-6,9H,7,11H2,1-2H3

> <INCHI_KEY>
ZDHZDWSHLNBTEB-UHFFFAOYSA-N

> <FORMULA>
C10H15N

> <MOLECULAR_WEIGHT>
149.237

> <EXACT_MASS>
149.120449487

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.37914841339047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-methylphenyl)propan-2-amine

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.317671871

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.03521051994718

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
48.7464

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylamphetamine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246503 (4-Methylamphetamine)

HMDB0246503
     RDKit          3D
4-Methylamphetamine
 26 26  0  0  0  0  0  0  0  0999 V2000
    4.0723   -0.3939   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252   -0.0515    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591    0.9157   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246    1.2104   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    0.5647    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998    0.9015    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.0609   -0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573   -1.4089   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571    0.4491   -0.1701 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -0.4004    1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656   -0.7160    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435   -0.3353   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194    0.3231    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300   -1.4460    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829    1.4363   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067    1.9819   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452    0.7928    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194    1.9614    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1098    0.1921   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585   -1.6621    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321   -1.7911   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357   -1.9402   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353    1.4344    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209    0.3523   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651   -0.9419    1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272   -1.4894    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  5 10  1  0
 10 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
M  END
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PDB for HMDB0246503 (4-Methylamphetamine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         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   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   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       1.334  -0.770   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       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      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0246503 (4-Methylamphetamine)

COMPND    HMDB0246503
HETATM    1  C1  UNL     1       4.072  -0.394  -0.092  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.625  -0.051   0.046  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.059   0.916  -0.754  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.725   1.210  -0.605  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.065   0.565   0.324  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.500   0.902   0.464  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.382   0.061  -0.431  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.257  -1.409  -0.129  1.00  0.00           C  
HETATM    9  N1  UNL     1      -3.757   0.449  -0.170  1.00  0.00           N  
HETATM   10  C9  UNL     1       0.527  -0.400   1.113  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.866  -0.716   0.984  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.344  -0.335  -1.167  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.719   0.323   0.446  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.230  -1.446   0.222  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.683   1.436  -1.498  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.307   1.982  -1.254  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.845   0.793   1.499  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.619   1.961   0.162  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.110   0.192  -1.504  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.559  -1.662   0.907  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.232  -1.791  -0.357  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.936  -1.940  -0.836  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.835   1.434   0.183  1.00  0.00           H  
HETATM   24  H13 UNL     1      -4.321   0.352  -1.040  1.00  0.00           H  
HETATM   25  H14 UNL     1      -0.065  -0.942   1.868  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.327  -1.489   1.620  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6   10
CONECT    6    7   17   18
CONECT    7    8    9   19
CONECT    8   20   21   22
CONECT    9   23   24
CONECT   10   11   11   25
CONECT   11   26
END
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SMILES for HMDB0246503 (4-Methylamphetamine)

CC(N)CC1=CC=C(C)C=C1
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INCHI for HMDB0246503 (4-Methylamphetamine)

InChI=1S/C10H15N/c1-8-3-5-10(6-4-8)7-9(2)11/h3-6,9H,7,11H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(4-Methylphenyl)propane-2-amineHMDB
4-Methyl-amphetamineHMDB
Chemical FormulaC10H15N
Average Molecular Weight149.237
Monoisotopic Molecular Weight149.120449487
IUPAC Name1-(4-methylphenyl)propan-2-amine
Traditional Name4-methylamphetamine
CAS Registry NumberNot Available
SMILES
CC(N)CC1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C10H15N/c1-8-3-5-10(6-4-8)7-9(2)11/h3-6,9H,7,11H2,1-2H3
InChI KeyZDHZDWSHLNBTEB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenethylamines
Direct ParentAmphetamines and derivatives
Alternative Parents
Substituents
  • Amphetamine or derivatives
  • Phenylpropane
  • Aralkylamine
  • Toluene
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.3ALOGPS
logP2.32ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)10.04ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.75 m³·mol⁻¹ChemAxon
Polarizability18.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+140.83130932474
DeepCCS[M-H]-137.3430932474
DeepCCS[M-2H]-174.74830932474
DeepCCS[M+Na]+150.28630932474
AllCCS[M+H]+135.032859911
AllCCS[M+H-H2O]+130.732859911
AllCCS[M+NH4]+139.032859911
AllCCS[M+Na]+140.232859911
AllCCS[M-H]-135.532859911
AllCCS[M+Na-2H]-137.132859911
AllCCS[M+HCOO]-139.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202211.1295 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.97 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1172.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid356.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid137.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid209.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid102.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid365.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid348.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)112.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid953.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid364.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid932.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid249.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid294.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate346.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA244.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water30.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-MethylamphetamineCC(N)CC1=CC=C(C)C=C11713.5Standard polar33892256
4-MethylamphetamineCC(N)CC1=CC=C(C)C=C11219.7Standard non polar33892256
4-MethylamphetamineCC(N)CC1=CC=C(C)C=C11235.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Methylamphetamine,1TMS,isomer #1CC1=CC=C(CC(C)N[Si](C)(C)C)C=C11403.1Semi standard non polar33892256
4-Methylamphetamine,1TMS,isomer #1CC1=CC=C(CC(C)N[Si](C)(C)C)C=C11400.0Standard non polar33892256
4-Methylamphetamine,1TMS,isomer #1CC1=CC=C(CC(C)N[Si](C)(C)C)C=C11650.9Standard polar33892256
4-Methylamphetamine,2TMS,isomer #1CC1=CC=C(CC(C)N([Si](C)(C)C)[Si](C)(C)C)C=C11599.5Semi standard non polar33892256
4-Methylamphetamine,2TMS,isomer #1CC1=CC=C(CC(C)N([Si](C)(C)C)[Si](C)(C)C)C=C11624.4Standard non polar33892256
4-Methylamphetamine,2TMS,isomer #1CC1=CC=C(CC(C)N([Si](C)(C)C)[Si](C)(C)C)C=C11716.2Standard polar33892256
4-Methylamphetamine,1TBDMS,isomer #1CC1=CC=C(CC(C)N[Si](C)(C)C(C)(C)C)C=C11638.8Semi standard non polar33892256
4-Methylamphetamine,1TBDMS,isomer #1CC1=CC=C(CC(C)N[Si](C)(C)C(C)(C)C)C=C11640.8Standard non polar33892256
4-Methylamphetamine,1TBDMS,isomer #1CC1=CC=C(CC(C)N[Si](C)(C)C(C)(C)C)C=C11804.9Standard polar33892256
4-Methylamphetamine,2TBDMS,isomer #1CC1=CC=C(CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12028.6Semi standard non polar33892256
4-Methylamphetamine,2TBDMS,isomer #1CC1=CC=C(CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12043.2Standard non polar33892256
4-Methylamphetamine,2TBDMS,isomer #1CC1=CC=C(CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C11946.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylamphetamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9500000000-024ed2e075ea403782212021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylamphetamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylamphetamine 10V, Positive-QTOFsplash10-0kai-0900000000-5dcd94d785309c5148062021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylamphetamine 20V, Positive-QTOFsplash10-0a4i-4900000000-f7b41f799057e2bed2852021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylamphetamine 40V, Positive-QTOFsplash10-054o-9500000000-81785b4091f3360ec32c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylamphetamine 10V, Negative-QTOFsplash10-052b-0900000000-4cf2da416aa92943ecde2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylamphetamine 20V, Negative-QTOFsplash10-0a4j-0900000000-8bed4a1bd8d2bcfc87512021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylamphetamine 40V, Negative-QTOFsplash10-0006-9300000000-c8dbba96abe420c010732021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID172349
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link4-Methylamphetamine
METLIN IDNot Available
PubChem Compound199116
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]