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Showing metabocard for N-Methylphenethylamine (HMDB0303319)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 01:00:29 UTC
Update Date2021-11-15 21:12:12 UTC
HMDB IDHMDB0303319
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Methylphenethylamine
DescriptionN-methylphenethylamine, also known as N-methylphenethylamine hydrochloride or N-methylphenethylamine, conjugate acid, is a member of the class of compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. N-methylphenethylamine is slightly soluble (in water) and a very strong basic compound (based on its pKa). N-methylphenethylamine can be found in a number of food items such as apple, white cabbage, carrot, and cabbage, which makes N-methylphenethylamine a potential biomarker for the consumption of these food products. N-Methylphenethylamine (NMPEA) is a naturally occurring trace amine neuromodulator in humans that is derived from the trace amine, phenethylamine (PEA). It has been detected in human urine (<1 μg over 24 hours) and is produced by phenylethanolamine N-methyltransferase with phenethylamine as a substrate. PEA and NMPEA are both alkaloids that are found in a number of different plant species as well. Some Acacia species, such as A. rigidula, contain remarkably high levels of NMPEA (~2300-5300 ppm). NMPEA is also present at low concentrations (< 10 ppm) in a wide range of foodstuffs.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303319 (N-Methylphenethylamine)


  Mrv0541 02241219102D          

 10 10  0  0  0  0            999 V2000
    2.1436    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.8257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
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3D MOL for HMDB0303319 (N-Methylphenethylamine)

HMDB0303319
     RDKit          3D
N-Methylphenethylamine
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.5077    0.2777   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256   -0.6739    0.0976 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243   -0.8143   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    0.3878    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082    0.2540    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794   -0.2103    1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370   -0.3443    1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397   -0.0308    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9009    0.4268   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225    0.5599   -0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408    0.6049   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557   -0.1812   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514    1.1896   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532   -0.8085    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497   -0.9687   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -1.7470    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9221    0.5189    1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623    1.2622   -0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -0.4486    2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297   -0.7019    2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240   -0.1386    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745    0.6692   -1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    0.9169   -1.7669 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
M  END
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3D SDF for HMDB0303319 (N-Methylphenethylamine)


  Mrv0541 02241219102D          

 10 10  0  0  0  0            999 V2000
    2.1436    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.8257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303319

> <DATABASE_NAME>
hmdb

> <SMILES>
CNCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3

> <INCHI_KEY>
SASNBVQSOZSTPD-UHFFFAOYSA-N

> <FORMULA>
C9H13N

> <MOLECULAR_WEIGHT>
135.2062

> <EXACT_MASS>
135.104799421

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.419395110535987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl(2-phenylethyl)amine

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.8202558506666666

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.12508837971345

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
44.06100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylphenethylamine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0303319 (N-Methylphenethylamine)

HMDB0303319
     RDKit          3D
N-Methylphenethylamine
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.5077    0.2777   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256   -0.6739    0.0976 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243   -0.8143   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    0.3878    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082    0.2540    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794   -0.2103    1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370   -0.3443    1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397   -0.0308    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9009    0.4268   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225    0.5599   -0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408    0.6049   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557   -0.1812   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514    1.1896   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532   -0.8085    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497   -0.9687   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -1.7470    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9221    0.5189    1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623    1.2622   -0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -0.4486    2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297   -0.7019    2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240   -0.1386    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745    0.6692   -1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    0.9169   -1.7669 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
M  END
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PDB for HMDB0303319 (N-Methylphenethylamine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.001   0.771   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.667   1.541   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.332   0.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.335   0.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.669   1.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   0.769   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -0.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.669  -1.541   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.335  -0.769   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    5    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0303319 (N-Methylphenethylamine)

COMPND    HMDB0303319
HETATM    1  C1  UNL     1       3.508   0.278  -0.693  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.826  -0.674   0.098  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.424  -0.814  -0.090  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.650   0.388   0.366  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.808   0.254   0.228  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.579  -0.210   1.309  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.937  -0.344   1.242  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.640  -0.031   0.101  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.901   0.427  -0.976  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.523   0.560  -0.901  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.441   0.605  -0.176  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.856  -0.181  -1.642  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.951   1.190  -0.963  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.153  -0.808   1.071  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.250  -0.969  -1.202  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.091  -1.747   0.436  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.922   0.519   1.452  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.062   1.262  -0.172  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.027  -0.449   2.202  1.00  0.00           H  
HETATM   20  H10 UNL     1      -3.530  -0.702   2.094  1.00  0.00           H  
HETATM   21  H11 UNL     1      -4.724  -0.139   0.063  1.00  0.00           H  
HETATM   22  H12 UNL     1      -3.474   0.669  -1.876  1.00  0.00           H  
HETATM   23  H13 UNL     1      -0.991   0.917  -1.767  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6    6   10
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   23
END
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SMILES for HMDB0303319 (N-Methylphenethylamine)

CNCCC1=CC=CC=C1
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INCHI for HMDB0303319 (N-Methylphenethylamine)

InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-Methyl-2-phenylethanamineMeSH
N-Methyl-beta-phenethylamineMeSH
N-Methylphenethylamine hydrochlorideMeSH
N-Methylphenethylamine sodiumMeSH
N-Methylphenethylamine, conjugate acidMeSH
N-MethylphenylethylamineMeSH
Methyl-phenethyl-amineChEMBL
N-MethylphenethylamineChEMBL
Chemical FormulaC9H13N
Average Molecular Weight135.2062
Monoisotopic Molecular Weight135.104799421
IUPAC Namemethyl(2-phenylethyl)amine
Traditional Namemethylphenethylamine
CAS Registry NumberNot Available
SMILES
CNCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChI KeySASNBVQSOZSTPD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenethylamines
Direct ParentPhenethylamines
Alternative Parents
Substituents
  • Phenethylamine
  • Aralkylamine
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
logP1.75ALOGPS
logP1.82ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)10.13ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.06 m³·mol⁻¹ChemAxon
Polarizability16.42 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
AllCCS[M+H]+128.20332859911
AllCCS[M+H-H2O]+123.53832859911
AllCCS[M+Na]+133.81332859911
AllCCS[M+NH4]+132.55632859911
AllCCS[M-H]-131.39332859911
AllCCS[M+Na-2H]-133.15232859911
AllCCS[M+HCOO]-135.14532859911
DeepCCS[M+H]+128.23630932474
DeepCCS[M-H]-125.20530932474
DeepCCS[M-2H]-162.10430932474
DeepCCS[M+Na]+137.030932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Methylphenethylamine,1TMS,isomer #1CN(CCC1=CC=CC=C1)[Si](C)(C)C1365.7Semi standard non polar33892256
N-Methylphenethylamine,1TMS,isomer #1CN(CCC1=CC=CC=C1)[Si](C)(C)C1347.5Standard non polar33892256
N-Methylphenethylamine,1TMS,isomer #1CN(CCC1=CC=CC=C1)[Si](C)(C)C1625.4Standard polar33892256
N-Methylphenethylamine,1TBDMS,isomer #1CN(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C1578.6Semi standard non polar33892256
N-Methylphenethylamine,1TBDMS,isomer #1CN(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C1603.9Standard non polar33892256
N-Methylphenethylamine,1TBDMS,isomer #1CN(CCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C1772.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-effe7d16c0450ba4163e2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylphenethylamine 10V, Positive-QTOFsplash10-052r-0900000000-0b3ccf61e92660764a182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylphenethylamine 20V, Positive-QTOFsplash10-0a4r-2900000000-4c8e988c763e254477c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylphenethylamine 40V, Positive-QTOFsplash10-054o-9400000000-61da4530d8c715638da82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylphenethylamine 10V, Negative-QTOFsplash10-001i-0900000000-fbefa09553f0098f544d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylphenethylamine 20V, Negative-QTOFsplash10-001i-1900000000-9c40140f6a6b0204b0352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylphenethylamine 40V, Negative-QTOFsplash10-0pel-9600000000-57fd80b7875aa52825482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylphenethylamine 10V, Positive-QTOFsplash10-0a4i-0900000000-d2bab66b3b200a21bc5b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylphenethylamine 20V, Positive-QTOFsplash10-0a4i-5900000000-fcaa09a2074577b5ba372021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylphenethylamine 40V, Positive-QTOFsplash10-002f-9100000000-d0002fa14bfea646bfa22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylphenethylamine 10V, Negative-QTOFsplash10-001i-0900000000-4cd0d6803306f5174da52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylphenethylamine 20V, Negative-QTOFsplash10-001i-0900000000-3bf81a9d64ea97cad8fa2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylphenethylamine 40V, Negative-QTOFsplash10-002f-9000000000-5dde657a4ee84cbb2a232021-10-21Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010581
KNApSAcK IDC00042776
Chemspider ID11019
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11503
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 ReferencesNot Available