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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:16:35 UTC

Update Date

2021-09-26 23:02:51 UTC

HMDB ID

HMDB0251060

Secondary Accession Numbers

None

Metabolite Identification

Common Name

n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine

Description

n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine, also known as desmethylselegiline or 1-phenyl-2-(N-2-propynyl)aminopropane, 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 very few articles have been published on n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[(2r)-1-phenylpropan-2-yl]prop-2-yn-1-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine 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

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

HMDB0251060
     RDKit          3D
n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine
 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.4030    2.4045    1.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706    1.7366    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569    0.9509   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439    0.2343   -0.7039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -0.8153    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412   -1.8726    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -1.4660   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -0.5374   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604    0.1909   -1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515    1.0631   -1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    1.1794   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344    0.4372    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584   -0.4243    0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    3.0159    2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680    1.6513   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563    0.3028   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   -0.0864   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -0.4777    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -2.7413    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -2.2456   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1466   -1.5061    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -2.4028    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859   -1.8212   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    0.1636   -2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943    1.6506   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731    1.8694   -0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    0.5456    1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449   -0.9994    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  END

HMDB0251060
     RDKit          3D
n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine
 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.4030    2.4045    1.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706    1.7366    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569    0.9509   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439    0.2343   -0.7039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -0.8153    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412   -1.8726    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -1.4660   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -0.5374   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604    0.1909   -1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515    1.0631   -1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    1.1794   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344    0.4372    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584   -0.4243    0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    3.0159    2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680    1.6513   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563    0.3028   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   -0.0864   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -0.4777    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -2.7413    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -2.2456   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1466   -1.5061    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -2.4028    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859   -1.8212   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    0.1636   -2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943    1.6506   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731    1.8694   -0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    0.5456    1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449   -0.9994    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  END

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       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    2   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0251060
HETATM    1  C1  UNL     1      -2.403   2.404   1.715  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.471   1.737   0.713  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.557   0.951  -0.515  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.344   0.234  -0.704  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.066  -0.815   0.217  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.141  -1.873   0.095  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.243  -1.466  -0.243  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.377  -0.537  -0.255  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.660   0.191  -1.371  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.752   1.063  -1.358  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.529   1.179  -0.221  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.234   0.437   0.908  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.158  -0.424   0.897  1.00  0.00           C  
HETATM   14  H1  UNL     1      -2.346   3.016   2.596  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.668   1.651  -1.388  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.456   0.303  -0.550  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.187  -0.086  -1.687  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.985  -0.478   1.262  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.887  -2.741   0.748  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.102  -2.246  -0.960  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.147  -1.506   0.327  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.431  -2.403   0.337  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.086  -1.821  -1.301  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.110   0.164  -2.302  1.00  0.00           H  
HETATM   25  H12 UNL     1       2.994   1.651  -2.236  1.00  0.00           H  
HETATM   26  H13 UNL     1       4.373   1.869  -0.247  1.00  0.00           H  
HETATM   27  H14 UNL     1       3.867   0.546   1.796  1.00  0.00           H  
HETATM   28  H15 UNL     1       1.945  -0.999   1.796  1.00  0.00           H  
CONECT    1    2    2    2   14
CONECT    2    3
CONECT    3    4   15   16
CONECT    4    5   17
CONECT    5    6    7   18
CONECT    6   19   20   21
CONECT    7    8   22   23
CONECT    8    9    9   13
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   26
CONECT   12   13   13   27
CONECT   13   28
END

HMDB0251060
     RDKit          3D
n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine
 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.4030    2.4045    1.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706    1.7366    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569    0.9509   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439    0.2343   -0.7039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -0.8153    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412   -1.8726    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -1.4660   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -0.5374   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604    0.1909   -1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515    1.0631   -1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    1.1794   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344    0.4372    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584   -0.4243    0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    3.0159    2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680    1.6513   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563    0.3028   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   -0.0864   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -0.4777    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -2.7413    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -2.2456   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1466   -1.5061    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -2.4028    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859   -1.8212   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    0.1636   -2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943    1.6506   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731    1.8694   -0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    0.5456    1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449   -0.9994    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Phenyl-2-(N-2-propynyl)aminopropane	HMDB
N-Desmethyl-selegiline	HMDB
Demethyl-deprenyl-DMD	HMDB
Demethyldeprenyl-selegiline	HMDB
Desmethyldeprenyl	HMDB
Desmethylselegiline	HMDB
Desmethylselegiline hydrochloride	HMDB
Desmethylselegiline, (+)-isomer	HMDB
Desmethylselegiline, (+-)-isomer	HMDB
Desmethylselegiline, (-)-isomer	HMDB
Di-N-propargylamphetamine	HMDB

Chemical Formula

C₁₂H₁₅N

Average Molecular Weight

173.259

Monoisotopic Molecular Weight

173.120449487

IUPAC Name

(1-phenylpropan-2-yl)(prop-2-yn-1-yl)amine

Traditional Name

(1-phenylpropan-2-yl)(prop-2-yn-1-yl)amine

CAS Registry Number

Not Available

SMILES

CC(CC1=CC=CC=C1)NCC#C

InChI Identifier

InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3

InChI Key

UUFAJPMQSFXDFR-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
Acetylide
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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.08	ALOGPS
logP	2.46	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	9.06	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	4	ChemAxon
Refractivity	56.06 m³·mol⁻¹	ChemAxon
Polarizability	20.93 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
DeepCCS	[M+H]+	138.996	30932474
DeepCCS	[M-H]-	136.043	30932474
DeepCCS	[M-2H]-	172.67	30932474
DeepCCS	[M+Na]+	147.954	30932474
AllCCS	[M+H]+	141.2	32859911
AllCCS	[M+H-H2O]+	137.1	32859911
AllCCS	[M+NH4]+	145.0	32859911
AllCCS	[M+Na]+	146.1	32859911
AllCCS	[M-H]-	142.5	32859911
AllCCS	[M+Na-2H]-	143.5	32859911
AllCCS	[M+HCOO]-	144.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine	CC(CC1=CC=CC=C1)NCC#C	2000.1	Standard polar	33892256
n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine	CC(CC1=CC=CC=C1)NCC#C	1357.5	Standard non polar	33892256
n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine	CC(CC1=CC=CC=C1)NCC#C	1348.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine,1TMS,isomer #1	C#CCN(C(C)CC1=CC=CC=C1)[Si](C)(C)C	1509.6	Semi standard non polar	33892256
n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine,1TMS,isomer #1	C#CCN(C(C)CC1=CC=CC=C1)[Si](C)(C)C	1592.7	Standard non polar	33892256
n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine,1TMS,isomer #1	C#CCN(C(C)CC1=CC=CC=C1)[Si](C)(C)C	1949.6	Standard polar	33892256
n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine,1TBDMS,isomer #1	C#CCN(C(C)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	1752.4	Semi standard non polar	33892256
n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine,1TBDMS,isomer #1	C#CCN(C(C)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	1815.4	Standard non polar	33892256
n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine,1TBDMS,isomer #1	C#CCN(C(C)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2065.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f8c-9200000000-7df3a9bf9a516cb956d9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine 60V, Positive-QTOF	splash10-0006-9000000000-9b59597d510dfbf9ef72	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine 45V, Positive-QTOF	splash10-0006-9100000000-1f962def6179fdd7f769	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine 15V, Positive-QTOF	splash10-00kf-7900000000-b548f37613da5fabd683	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine 120V, Positive-QTOF	splash10-0006-9000000000-a8f0be5e1f72721c4058	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine 150V, Positive-QTOF	splash10-00kf-9000000000-7ae0c12dbbe4fe9a1463	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine 30V, Positive-QTOF	splash10-00kf-9800000000-03724f83435e3d25b4b0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine 75V, Positive-QTOF	splash10-0006-9000000000-99bc816b96205a8ab5d4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine 10V, Positive-QTOF	splash10-00di-0900000000-1cff31671988f2503b6b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine 20V, Positive-QTOF	splash10-014i-0900000000-0e15e8d6ec189498c56f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine 90V, Positive-QTOF	splash10-0006-9000000000-37babe38b44ffbe5cf67	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine 30V, Positive-QTOF	splash10-014i-0900000000-17957a6b399d62044035	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine 10V, Positive-QTOF	splash10-00dl-5900000000-203f186627e8643b9304	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine 20V, Positive-QTOF	splash10-0006-9000000000-33c8185741f0baada824	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine 40V, Positive-QTOF	splash10-0006-9000000000-aaf9cadeeb23b08f8615	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine 10V, Negative-QTOF	splash10-00dl-4900000000-113263de5bc319b9cd6e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine 20V, Negative-QTOF	splash10-00kf-6900000000-4c0b44e425a9ff0d7d03	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine 40V, Negative-QTOF	splash10-0f96-9200000000-6828e573298f4b53c014	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

173756

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

200718

PDB ID

Not Available

ChEBI ID

Not Available

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

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 ]

Showing metabocard for n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine (HMDB0251060)

MOL for HMDB0251060 (n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine)

3D MOL for HMDB0251060 (n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine)

3D SDF for HMDB0251060 (n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine)

3D-SDF for HMDB0251060 (n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine)

PDB for HMDB0251060 (n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine)

3D PDB for HMDB0251060 (n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine)

SMILES for HMDB0251060 (n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine)

INCHI for HMDB0251060 (n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine)

Structure for HMDB0251060 (n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine)

3D Structure for HMDB0251060 (n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra