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Showing metabocard for Pargyline (HMDB0015563)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2023-02-21 17:18:32 UTC
HMDB IDHMDB0015563
Secondary Accession Numbers
  • HMDB15563
Metabolite Identification
Common NamePargyline
DescriptionPargyline is only found in individuals that have used or taken this drug. It is a monoamine oxidase inhibitor with antihypertensive properties. [PubChem]MAOIs act by inhibiting the activity of monoamine oxidase, thus preventing the breakdown of monoamine neurotransmitters and thereby increasing their availability. There are two isoforms of monoamine oxidase, MAO-A and MAO-B. MAO-A preferentially deaminates serotonin, melatonin, epinephrine and norepinephrine. MAO-B preferentially deaminates phenylethylamine and trace amines. Pargyline functions by inhibiting the metabolism of catecholamines and tyramine within presynaptic nerve terminals. Catecholamines cause general physiological changes that prepare the body for physical activity (fight-or-flight response). Some typical effects are increases in heart rate, blood pressure, blood glucose levels, and a general reaction of the sympathetic nervous system.
Structure
Data?1676999912
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015563 (Pargyline)

1626
  Mrv0541 02231215362D          

 12 12  0  0  1  0            999 V2000
    3.0791    0.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
Download

3D MOL for HMDB0015563 (Pargyline)

HMDB0015563
     RDKit          3D
Pargyline
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6207    1.9185   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    1.2357    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903    0.4230    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147   -0.5780   -0.4854 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -1.5295   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -1.2756   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138   -0.4403   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159    0.6438   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511    1.4403   -1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921    1.1614   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966    0.0826    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623   -0.7083    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470    2.5235   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    1.1168    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530   -0.0276    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -2.3320    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -1.0802   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   -1.9700   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188   -1.8373    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -2.0768   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936    0.8896   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810    2.2820   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2631    1.8220   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097   -0.1420    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -1.5415    1.2940 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
M  END
Download

3D SDF for HMDB0015563 (Pargyline)

1626
  Mrv0541 02231215362D          

 12 12  0  0  1  0            999 V2000
    3.0791    0.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015563

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(CC#C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3

> <INCHI_KEY>
DPWPWRLQFGFJFI-UHFFFAOYSA-N

> <FORMULA>
C11H13N

> <MOLECULAR_WEIGHT>
159.2276

> <EXACT_MASS>
159.104799421

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.78096849205872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl(methyl)(prop-2-yn-1-yl)amine

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.142725628999999

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.1342045861758

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
52.18090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pargyline

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0015563 (Pargyline)

HMDB0015563
     RDKit          3D
Pargyline
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6207    1.9185   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    1.2357    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903    0.4230    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147   -0.5780   -0.4854 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -1.5295   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -1.2756   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138   -0.4403   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159    0.6438   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511    1.4403   -1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921    1.1614   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966    0.0826    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623   -0.7083    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470    2.5235   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    1.1168    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530   -0.0276    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -2.3320    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -1.0802   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   -1.9700   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188   -1.8373    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -2.0768   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936    0.8896   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810    2.2820   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2631    1.8220   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097   -0.1420    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -1.5415    1.2940 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
M  END
Download

PDB for HMDB0015563 (Pargyline)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1626                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       5.748   0.916   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       4.414   0.146   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.414  -1.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.748   2.456   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.081   0.146   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.748  -2.164   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.080  -2.164   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.748  -3.704   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.080  -3.704   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414  -4.474   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.081   3.226   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.415   3.996   0.000  0.00  0.00           C+0
CONECT    1    2    4    5                                                  
CONECT    2    1    3                                                       
CONECT    3    2    6    7                                                  
CONECT    4    1   11                                                       
CONECT    5    1                                                            
CONECT    6    3    8                                                       
CONECT    7    3    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   10                                                       
CONECT   10    8    9                                                       
CONECT   11    4   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0015563 (Pargyline)

COMPND    HMDB0015563
HETATM    1  C1  UNL     1       3.621   1.919  -0.360  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.702   1.236   0.028  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.590   0.423   0.520  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.315  -0.578  -0.485  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.392  -1.529  -0.587  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.072  -1.276  -0.241  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.114  -0.440  -0.231  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.216   0.644  -1.066  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.351   1.440  -1.047  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.392   1.161  -0.196  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.297   0.083   0.639  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.162  -0.708   0.616  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.447   2.524  -0.688  1.00  0.00           H  
HETATM   14  H2  UNL     1       0.715   1.117   0.587  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.853  -0.028   1.511  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.186  -2.332   0.179  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.395  -1.080  -0.462  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.312  -1.970  -1.626  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.219  -1.837   0.727  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.003  -2.077  -1.024  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.394   0.890  -1.758  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.381   2.282  -1.723  1.00  0.00           H  
HETATM   23  H11 UNL     1      -4.263   1.822  -0.223  1.00  0.00           H  
HETATM   24  H12 UNL     1      -4.110  -0.142   1.311  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.144  -1.541   1.294  1.00  0.00           H  
CONECT    1    2    2    2   13
CONECT    2    3
CONECT    3    4   14   15
CONECT    4    5    6
CONECT    5   16   17   18
CONECT    6    7   19   20
CONECT    7    8    8   12
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   11   23
CONECT   11   12   12   24
CONECT   12   25
END
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SMILES for HMDB0015563 (Pargyline)

CN(CC#C)CC1=CC=CC=C1
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INCHI for HMDB0015563 (Pargyline)

InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
EutronHMDB
EutonylHMDB
Benzyl-methyl-2-propinylaminHMDB
MethylbenzylpropynylamineHMDB
N-Benzyl-N-methyl-2-propyn-1-amineHMDB
N-Benzyl-N-methyl-2-propynylamineHMDB
N-Methyl-N-2-propynylbenzylamineHMDB
ParagylineHMDB
PargylamineHMDB
PargylinHMDB
Pargyline chlorideHMDB
Hydrochloride, pargylineHMDB
Pargyline hydrochlorideHMDB
Chemical FormulaC11H13N
Average Molecular Weight159.2276
Monoisotopic Molecular Weight159.104799421
IUPAC Namebenzyl(methyl)(prop-2-yn-1-yl)amine
Traditional Namepargyline
CAS Registry Number555-57-7
SMILES
CN(CC#C)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
InChI KeyDPWPWRLQFGFJFI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylmethylamines
Direct ParentPhenylmethylamines
Alternative Parents
Substituents
  • Phenylmethylamine
  • Benzylamine
  • Aralkylamine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Acetylide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.1 g/LNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available134.856http://allccs.zhulab.cn/database/detail?ID=AllCCS00000758
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.1 g/LALOGPS
logP2.05ALOGPS
logP2.14ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)8.13ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.18 m³·mol⁻¹ChemAxon
Polarizability18.78 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
DarkChem[M+H]+136.19531661259
DarkChem[M-H]-133.56731661259
DeepCCS[M+H]+131.53830932474
DeepCCS[M-H]-128.35930932474
DeepCCS[M-2H]-165.31930932474
DeepCCS[M+Na]+140.80730932474
AllCCS[M+H]+132.632859911
AllCCS[M+H-H2O]+128.132859911
AllCCS[M+NH4]+136.732859911
AllCCS[M+Na]+137.932859911
AllCCS[M-H]-136.532859911
AllCCS[M+Na-2H]-137.632859911
AllCCS[M+HCOO]-138.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PargylineCN(CC#C)CC1=CC=CC=C11748.4Standard polar33892256
PargylineCN(CC#C)CC1=CC=CC=C11246.4Standard non polar33892256
PargylineCN(CC#C)CC1=CC=CC=C11228.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pargyline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-ae83bf0992be08694c532017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pargyline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Pargyline LC-ESI-QFT , positive-QTOFsplash10-0006-9200000000-48da979999f0c1f29bef2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pargyline LC-ESI-QFT , positive-QTOFsplash10-0006-9200000000-ab18807e68b6d65f5daf2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pargyline LC-ESI-QFT , positive-QTOFsplash10-0006-9000000000-f966b80b7d4c362bc68c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pargyline LC-ESI-QFT , positive-QTOFsplash10-0006-9000000000-63358c26586310bea5802017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pargyline LC-ESI-QFT , positive-QTOFsplash10-0006-9000000000-a32af1e0d917467684202017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pargyline LC-ESI-QFT , positive-QTOFsplash10-0006-9000000000-dd95e84227d5a66138e12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pargyline LC-ESI-QQ , positive-QTOFsplash10-03di-1900000000-23c7df4b4c62d2dce32a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pargyline LC-ESI-QQ , positive-QTOFsplash10-0006-9000000000-3b1f68acf7d86b2771942017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pargyline LC-ESI-QQ , positive-QTOFsplash10-0006-9000000000-bc675bae86e11cbc3f462017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pargyline LC-ESI-QQ , positive-QTOFsplash10-0006-9000000000-6271407e28e1fc55d1a52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pargyline LC-ESI-QQ , positive-QTOFsplash10-00kf-9000000000-845489f9fa893fc894982017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pargyline LC-ESI-QFT , positive-QTOFsplash10-0006-9000000000-160af36d11827e4207692017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pargyline LC-ESI-QFT , positive-QTOFsplash10-0006-9200000000-90edafcb4957e48933002017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pargyline LC-ESI-QFT , positive-QTOFsplash10-0006-9200000000-1ff0c747d1e83d9eac052017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pargyline LC-ESI-QFT , positive-QTOFsplash10-0006-9000000000-ed7aaa01b064b00e08a72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pargyline LC-ESI-QFT , positive-QTOFsplash10-0006-9000000000-5ad802258fbfb5471d372017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pargyline 30V, Positive-QTOFsplash10-0006-9400000000-b235a597d616345139402021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pargyline 15V, Positive-QTOFsplash10-0006-9400000000-49188ac4a8d16047f5952021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pargyline 45V, Positive-QTOFsplash10-0006-9200000000-c88c3c5929e0be5692162021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pargyline 10V, Positive-QTOFsplash10-03di-3900000000-1482cf8114c45fe30caf2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pargyline 20V, Positive-QTOFsplash10-0006-9400000000-5365dcaa40b2d5867ee22016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pargyline 40V, Positive-QTOFsplash10-0006-9000000000-ce5c3d6a25ec3278c12d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pargyline 10V, Negative-QTOFsplash10-0a4i-0900000000-4d2e4832674e5b0cad2e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pargyline 20V, Negative-QTOFsplash10-0a4i-5900000000-ba228a847891305aca8e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pargyline 40V, Negative-QTOFsplash10-0gdi-9000000000-cc32eefa6be2ab0054ae2016-08-03Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01626 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01626 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01626
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4526
KEGG Compound IDC07414
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPargyline
METLIN IDNot Available
PubChem Compound4688
PDB IDNot Available
ChEBI ID128477
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

Enzymes

Enzyme Details
1. Amine oxidase [flavin-containing] B
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues. MAOB preferentially degrades benzylamine and phenylethylamine.
Gene Name:
MAOB
Uniprot ID:
P27338
Molecular weight:
58762.475
References
  1. Chrisp P, Mammen GJ, Sorkin EM: Selegiline. A review of its pharmacology, symptomatic benefits and protective potential in Parkinson's disease. Drugs Aging. 1991 May;1(3):228-48. [PubMed:1794016 ]
  2. Heinonen EH, Myllyla V: Safety of selegiline (deprenyl) in the treatment of Parkinson's disease. Drug Saf. 1998 Jul;19(1):11-22. [PubMed:9673855 ]
  3. Authors unspecified: Selegiline: a second look. Six years later: too risky in Parkinson's disease. Prescrire Int. 2002 Aug;11(60):108-11. [PubMed:12199263 ]
  4. Macleod AD, Counsell CE, Ives N, Stowe R: Monoamine oxidase B inhibitors for early Parkinson's disease. Cochrane Database Syst Rev. 2005 Jul 20;(3):CD004898. [PubMed:16034956 ]
  5. Magyar K, Tothfalusi L: Pharmacokinetic aspects of deprenyl effects. Pol J Pharmacol Pharm. 1984 Jul-Aug;36(4):373-84. [PubMed:6441926 ]
  6. Heinonen EH, Anttila MI, Lammintausta RA: Pharmacokinetic aspects of l-deprenyl (selegiline) and its metabolites. Clin Pharmacol Ther. 1994 Dec;56(6 Pt 2):742-9. [PubMed:7995016 ]
  7. Deleu D, Northway MG, Hanssens Y: Clinical pharmacokinetic and pharmacodynamic properties of drugs used in the treatment of Parkinson's disease. Clin Pharmacokinet. 2002;41(4):261-309. [PubMed:11978145 ]
  8. Patkar AA, Pae CU, Masand PS: Transdermal selegiline: the new generation of monoamine oxidase inhibitors. CNS Spectr. 2006 May;11(5):363-75. [PubMed:16641841 ]
  9. Azzaro AJ, Ziemniak J, Kemper E, Campbell BJ, VanDenBerg C: Pharmacokinetics and absolute bioavailability of selegiline following treatment of healthy subjects with the selegiline transdermal system (6 mg/24 h): a comparison with oral selegiline capsules. J Clin Pharmacol. 2007 Oct;47(10):1256-67. Epub 2007 Aug 22. [PubMed:17715422 ]
  10. Lee KC, Chen JJ: Transdermal selegiline for the treatment of major depressive disorder. Neuropsychiatr Dis Treat. 2007;3(5):527-37. [PubMed:19300583 ]
  11. Baker GB, Sowa B, Todd KG: Amine oxidases and their inhibitors: what can they tell us about neuroprotection and the development of drugs for neuropsychiatric disorders? J Psychiatry Neurosci. 2007 Sep;32(5):313-5. [PubMed:17823646 ]
  12. Villeneuve C, Caudrillier A, Ordener C, Pizzinat N, Parini A, Mialet-Perez J: Dose-dependent activation of distinct hypertrophic pathways by serotonin in cardiac cells. Am J Physiol Heart Circ Physiol. 2009 Aug;297(2):H821-8. doi: 10.1152/ajpheart.00345.2009. Epub 2009 Jun 19. [PubMed:19542488 ]
  13. Murphy DL, Karoum F, Pickar D, Cohen RM, Lipper S, Mellow AM, Tariot PN, Sunderland T: Differential trace amine alterations in individuals receiving acetylenic inhibitors of MAO-A (clorgyline) or MAO-B (selegiline and pargyline). J Neural Transm Suppl. 1998;52:39-48. [PubMed:9564606 ]
  14. Fuentes JA, Ordaz A, Neff NH: Central mediation of the antihypertensive effect of pargyline in spontaneously hypertensive rats. Eur J Pharmacol. 1979 Jul 15;57(1):21-7. [PubMed:477738 ]
Enzyme Details
2. Amine oxidase [flavin-containing] A
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues. MAOA preferentially oxidizes biogenic amines such as 5-hydroxytryptamine (5-HT), norepinephrine and epinephrine.
Gene Name:
MAOA
Uniprot ID:
P21397
Molecular weight:
59681.27
References
  1. Patkar AA, Pae CU, Masand PS: Transdermal selegiline: the new generation of monoamine oxidase inhibitors. CNS Spectr. 2006 May;11(5):363-75. [PubMed:16641841 ]
  2. Azzaro AJ, Ziemniak J, Kemper E, Campbell BJ, VanDenBerg C: Pharmacokinetics and absolute bioavailability of selegiline following treatment of healthy subjects with the selegiline transdermal system (6 mg/24 h): a comparison with oral selegiline capsules. J Clin Pharmacol. 2007 Oct;47(10):1256-67. Epub 2007 Aug 22. [PubMed:17715422 ]
  3. Lee KC, Chen JJ: Transdermal selegiline for the treatment of major depressive disorder. Neuropsychiatr Dis Treat. 2007;3(5):527-37. [PubMed:19300583 ]
  4. Baker GB, Sowa B, Todd KG: Amine oxidases and their inhibitors: what can they tell us about neuroprotection and the development of drugs for neuropsychiatric disorders? J Psychiatry Neurosci. 2007 Sep;32(5):313-5. [PubMed:17823646 ]
  5. Murphy DL, Karoum F, Pickar D, Cohen RM, Lipper S, Mellow AM, Tariot PN, Sunderland T: Differential trace amine alterations in individuals receiving acetylenic inhibitors of MAO-A (clorgyline) or MAO-B (selegiline and pargyline). J Neural Transm Suppl. 1998;52:39-48. [PubMed:9564606 ]
  6. Fuentes JA, Ordaz A, Neff NH: Central mediation of the antihypertensive effect of pargyline in spontaneously hypertensive rats. Eur J Pharmacol. 1979 Jul 15;57(1):21-7. [PubMed:477738 ]