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Showing metabocard for trans-2-Phenylcyclopropylamine (HMDB0243563)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 20:48:49 UTC
Update Date2021-09-26 22:50:41 UTC
HMDB IDHMDB0243563
Secondary Accession NumbersNone
Metabolite Identification
Common Nametrans-2-Phenylcyclopropylamine
Description2-phenylcyclopropan-1-amine, also known as jatrosom or parnate, belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. Based on a literature review very few articles have been published on 2-phenylcyclopropan-1-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trans-2-phenylcyclopropylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically trans-2-Phenylcyclopropylamine 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 HMDB0243563 (trans-2-Phenylcyclopropylamine)


  Mrv1652308021614302D          

 10 11  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 N   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
    1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.9520    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  5 10  1  0  0  0  0
M  END
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3D MOL for HMDB0243563 (trans-2-Phenylcyclopropylamine)

HMDB0243563
     RDKit          3D
trans-2-Phenylcyclopropylamine
 21 22  0  0  0  0  0  0  0  0999 V2000
    3.2970    0.6568    0.4463 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -0.0558    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248   -0.9083   -0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    0.3288   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217    0.1771   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405    1.1138   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693    0.9611   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581   -0.0991    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -1.0224    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837   -0.8903    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971    0.1290    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734    1.5879    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -0.3622    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -1.8895   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508   -0.9367   -1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    1.2289   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    1.9880   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000    1.7147   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159   -0.2015    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843   -1.8725    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620   -1.6478    0.7759 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
  4  2  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
M  END
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3D SDF for HMDB0243563 (trans-2-Phenylcyclopropylamine)


  Mrv1652308021614302D          

 10 11  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 N   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
    1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.9520    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243563

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1CC1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2

> <INCHI_KEY>
AELCINSCMGFISI-UHFFFAOYSA-N

> <FORMULA>
C9H11N

> <MOLECULAR_WEIGHT>
133.194

> <EXACT_MASS>
133.089149358

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.512282543926744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylcyclopropan-1-amine

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.338882470333333

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.622454981560159

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
41.696600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
parnate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0243563 (trans-2-Phenylcyclopropylamine)

HMDB0243563
     RDKit          3D
trans-2-Phenylcyclopropylamine
 21 22  0  0  0  0  0  0  0  0999 V2000
    3.2970    0.6568    0.4463 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -0.0558    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248   -0.9083   -0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    0.3288   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217    0.1771   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405    1.1138   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693    0.9611   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581   -0.0991    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -1.0224    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837   -0.8903    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971    0.1290    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734    1.5879    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -0.3622    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -1.8895   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508   -0.9367   -1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    1.2289   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    1.9880   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000    1.7147   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159   -0.2015    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843   -1.8725    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620   -1.6478    0.7759 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
  4  2  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
M  END
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PDB for HMDB0243563 (trans-2-Phenylcyclopropylamine)

HEADER    PROTEIN                                 02-AUG-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-AUG-16         0                                  
HETATM    1  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.104  -3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564  -3.644   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -4.414   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -5.954   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.104  -6.724   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.437  -5.954   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.437  -4.414   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.104  -3.644   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2    4                                                       
CONECT    4    3    2    5                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0243563 (trans-2-Phenylcyclopropylamine)

COMPND    HMDB0243563
HETATM    1  N1  UNL     1       3.297   0.657   0.446  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.028  -0.056   0.387  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.825  -0.908  -0.784  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.022   0.329  -0.636  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.422   0.177  -0.294  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.340   1.114  -0.708  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.669   0.961  -0.385  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.158  -0.099   0.347  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.215  -1.022   0.748  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.884  -0.890   0.438  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.997   0.129   1.000  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.173   1.588   0.877  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.633  -0.362   1.370  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.308  -1.889  -0.637  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.551  -0.937  -1.627  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.244   1.229  -1.225  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.028   1.988  -1.296  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.400   1.715  -0.720  1.00  0.00           H  
HETATM   19  H9  UNL     1      -4.216  -0.202   0.592  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.584  -1.872   1.332  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.162  -1.648   0.776  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3    4   13
CONECT    3    4   14   15
CONECT    4    5   16
CONECT    5    6    6   10
CONECT    6    7   17
CONECT    7    8    8   18
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   21
END
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SMILES for HMDB0243563 (trans-2-Phenylcyclopropylamine)

NC1CC1C1=CC=CC=C1
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INCHI for HMDB0243563 (trans-2-Phenylcyclopropylamine)

InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
JatrosomMeSH
ParnateMeSH
Sulfate, tranylcypromineMeSH
TransamineMeSH
Tranylcypromine sulfateMeSH
trans 2 PhenylcyclopropylamineMeSH
trans-2-PhenylcyclopropylamineMeSH
Allphar brand OF tranylcypromine sulfateMeSH
GlaxoSmithKline brand OF tranylcypromine sulfateMeSH
Goldshield brand OF tranylcypromine sulfateMeSH
Link brand OF tranylcypromine sulfateMeSH
SmithKline brand OF tranylcypromine sulfateMeSH
TranylcypromineMeSH
Esparma brand OF tranylcypromine sulfateMeSH
Chemical FormulaC9H11N
Average Molecular Weight133.194
Monoisotopic Molecular Weight133.089149358
IUPAC Name2-phenylcyclopropan-1-amine
Traditional Nameparnate
CAS Registry NumberNot Available
SMILES
NC1CC1C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2
InChI KeyAELCINSCMGFISI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentAralkylamines
Alternative Parents
Substituents
  • Aralkylamine
  • Benzenoid
  • Monocyclic benzene moiety
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP1.5ALOGPS
logP1.34ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)9.62ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.7 m³·mol⁻¹ChemAxon
Polarizability15.51 ųChemAxon
Number of Rings2ChemAxon
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]+127.79930932474
DeepCCS[M-H]-124.36430932474
DeepCCS[M-2H]-161.62430932474
DeepCCS[M+Na]+136.7330932474
AllCCS[M+H]+129.532859911
AllCCS[M+H-H2O]+124.732859911
AllCCS[M+NH4]+133.932859911
AllCCS[M+Na]+135.232859911
AllCCS[M-H]-130.032859911
AllCCS[M+Na-2H]-131.232859911
AllCCS[M+HCOO]-132.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
trans-2-PhenylcyclopropylamineNC1CC1C1=CC=CC=C11763.3Standard polar33892256
trans-2-PhenylcyclopropylamineNC1CC1C1=CC=CC=C11210.6Standard non polar33892256
trans-2-PhenylcyclopropylamineNC1CC1C1=CC=CC=C11233.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
trans-2-Phenylcyclopropylamine,1TMS,isomer #1C[Si](C)(C)NC1CC1C1=CC=CC=C11416.8Semi standard non polar33892256
trans-2-Phenylcyclopropylamine,1TMS,isomer #1C[Si](C)(C)NC1CC1C1=CC=CC=C11415.3Standard non polar33892256
trans-2-Phenylcyclopropylamine,1TMS,isomer #1C[Si](C)(C)NC1CC1C1=CC=CC=C11751.7Standard polar33892256
trans-2-Phenylcyclopropylamine,2TMS,isomer #1C[Si](C)(C)N(C1CC1C1=CC=CC=C1)[Si](C)(C)C1547.8Semi standard non polar33892256
trans-2-Phenylcyclopropylamine,2TMS,isomer #1C[Si](C)(C)N(C1CC1C1=CC=CC=C1)[Si](C)(C)C1585.5Standard non polar33892256
trans-2-Phenylcyclopropylamine,2TMS,isomer #1C[Si](C)(C)N(C1CC1C1=CC=CC=C1)[Si](C)(C)C1805.6Standard polar33892256
trans-2-Phenylcyclopropylamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1CC1C1=CC=CC=C11673.5Semi standard non polar33892256
trans-2-Phenylcyclopropylamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1CC1C1=CC=CC=C11678.6Standard non polar33892256
trans-2-Phenylcyclopropylamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1CC1C1=CC=CC=C11908.4Standard polar33892256
trans-2-Phenylcyclopropylamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1CC1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C1982.7Semi standard non polar33892256
trans-2-Phenylcyclopropylamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1CC1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2099.2Standard non polar33892256
trans-2-Phenylcyclopropylamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1CC1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2022.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - trans-2-Phenylcyclopropylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6x-9700000000-d796ae001c1e5831bcd42017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans-2-Phenylcyclopropylamine 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 - trans-2-Phenylcyclopropylamine 10V, Positive-QTOFsplash10-00lr-0900000000-747bd6c24d23e0dc3b302017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Phenylcyclopropylamine 20V, Positive-QTOFsplash10-00lr-3900000000-07e0a486860af42efca82017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Phenylcyclopropylamine 40V, Positive-QTOFsplash10-0zi3-9700000000-7ce3af5a04eec9a5a1d22017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Phenylcyclopropylamine 10V, Negative-QTOFsplash10-001i-0900000000-387ae3c4508041ed7f032017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Phenylcyclopropylamine 20V, Negative-QTOFsplash10-001i-0900000000-ff5149796df2404afa222017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Phenylcyclopropylamine 40V, Negative-QTOFsplash10-00ou-9300000000-a90e0e8ff4d27cddf5762017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Phenylcyclopropylamine 10V, Positive-QTOFsplash10-014i-0900000000-f88420912e5970f9665b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Phenylcyclopropylamine 20V, Positive-QTOFsplash10-014l-6900000000-612bebf2afd4a2d066082021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Phenylcyclopropylamine 40V, Positive-QTOFsplash10-002f-9100000000-5ab488145ab6cf0850b92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Phenylcyclopropylamine 10V, Negative-QTOFsplash10-0159-0900000000-f25847cc17ac78de452a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Phenylcyclopropylamine 20V, Negative-QTOFsplash10-014i-0900000000-d180e1330ea80a51da492021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-2-Phenylcyclopropylamine 40V, Negative-QTOFsplash10-00or-9700000000-372b2fa84e615277aebf2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5329
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5530
PDB IDNot Available
ChEBI ID131512
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 ]