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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:08:29 UTC

Update Date

2021-09-26 22:51:18 UTC

HMDB ID

HMDB0243929

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine

Description

1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine, also known as MPTP, belongs to the class of organic compounds known as hydropyridines. Hydropyridines are compounds containing a hydrogenated pyridine ring (i.e. containing less than the maximum number of double bonds.). 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine 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

HMDB0243929
     RDKit          3D
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.3197    0.1988   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137    0.3167   -1.8243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    1.5359   -1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499    1.3028   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480    0.2536   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -0.0480    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -1.1609    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470   -1.4585    1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589   -0.6864    2.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    0.4067    2.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    0.6953    1.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   -0.5663   -1.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -0.8317   -1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927    0.1835    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9350   -0.6821   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559    1.1178   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840    2.3786   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934    1.7840   -2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313    1.9678    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -1.8142   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144   -2.3264    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -0.8891    3.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    1.0694    3.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201    1.5626    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098   -1.5296   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    0.0339   -2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449   -1.2068   -2.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -1.6072   -1.2170 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13  2  1  0
 11  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
M  END

HMDB0243929
     RDKit          3D
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.3197    0.1988   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137    0.3167   -1.8243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    1.5359   -1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499    1.3028   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480    0.2536   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -0.0480    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -1.1609    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470   -1.4585    1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589   -0.6864    2.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    0.4067    2.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    0.6953    1.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   -0.5663   -1.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -0.8317   -1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927    0.1835    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9350   -0.6821   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559    1.1178   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840    2.3786   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934    1.7840   -2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313    1.9678    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -1.8142   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144   -2.3264    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -0.8891    3.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    1.0694    3.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201    1.5626    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098   -1.5296   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    0.0339   -2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449   -1.2068   -2.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -1.6072   -1.2170 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13  2  1  0
 11  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
M  END

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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

COMPND    HMDB0243929
HETATM    1  C1  UNL     1      -3.320   0.199  -0.925  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.214   0.317  -1.824  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.506   1.536  -1.519  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.550   1.303  -0.368  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.248   0.254  -0.435  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.197  -0.048   0.623  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.042  -1.161   0.524  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.947  -1.459   1.525  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.059  -0.686   2.651  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.248   0.407   2.778  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.349   0.695   1.774  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.084  -0.566  -1.661  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.383  -0.832  -1.920  1.00  0.00           C  
HETATM   14  H1  UNL     1      -2.993   0.184   0.115  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.935  -0.682  -1.212  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.956   1.118  -1.071  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.184   2.379  -1.286  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.893   1.784  -2.405  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.531   1.968   0.460  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.028  -1.814  -0.311  1.00  0.00           H  
HETATM   21  H8  UNL     1       3.614  -2.326   1.461  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.755  -0.889   3.454  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.271   1.069   3.633  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.720   1.563   1.897  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.610  -1.530  -1.642  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.447   0.034  -2.533  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.445  -1.207  -2.983  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.710  -1.607  -1.217  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   13
CONECT    3    4   17   18
CONECT    4    5    5   19
CONECT    5    6   12
CONECT    6    7    7   11
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10   22
CONECT   10   11   11   23
CONECT   11   24
CONECT   12   13   25   26
CONECT   13   27   28
END

HMDB0243929
     RDKit          3D
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.3197    0.1988   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137    0.3167   -1.8243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    1.5359   -1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499    1.3028   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480    0.2536   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -0.0480    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -1.1609    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470   -1.4585    1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589   -0.6864    2.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    0.4067    2.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    0.6953    1.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   -0.5663   -1.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -0.8317   -1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927    0.1835    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9350   -0.6821   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559    1.1178   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840    2.3786   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934    1.7840   -2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313    1.9678    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -1.8142   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144   -2.3264    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -0.8891    3.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    1.0694    3.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201    1.5626    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098   -1.5296   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    0.0339   -2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449   -1.2068   -2.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -1.6072   -1.2170 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13  2  1  0
 11  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
MPTP	ChEBI
N-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine	MeSH

Chemical Formula

C₁₂H₁₅N

Average Molecular Weight

173.2542

Monoisotopic Molecular Weight

173.120449485

IUPAC Name

1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine

Traditional Name

MPTP

CAS Registry Number

Not Available

SMILES

CN1CCC(=CC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3

InChI Key

PLRACCBDVIHHLZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydropyridines. Hydropyridines are compounds containing a hydrogenated pyridine ring (i.E. Containing less than the maximum number of double bonds.).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Hydropyridines

Alternative Parents

Substituents

Benzenoid
Hydropyridine
Monocyclic benzene moiety
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

methylpyridines (CHEBI:17963 )
tetrahydropyridine (CHEBI:17963 )
phenylpyridine (CHEBI:17963 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0243929)

Process

Not Available

Role

Biological role

neurotoxin (HMDB: HMDB0243929)

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	2.69	ALOGPS
logP	2.35	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	8.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	57.47 m³·mol⁻¹	ChemAxon
Polarizability	21.02 Å³	ChemAxon
Number of Rings	2	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]+	136.77	30932474
DeepCCS	[M-H]-	133.708	30932474
DeepCCS	[M-2H]-	170.579	30932474
DeepCCS	[M+Na]+	146.117	30932474
AllCCS	[M+H]+	136.9	32859911
AllCCS	[M+H-H2O]+	132.3	32859911
AllCCS	[M+NH4]+	141.1	32859911
AllCCS	[M+Na]+	142.4	32859911
AllCCS	[M-H]-	143.3	32859911
AllCCS	[M+Na-2H]-	143.9	32859911
AllCCS	[M+HCOO]-	144.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine	CN1CCC(=CC1)C1=CC=CC=C1	2053.2	Standard polar	33892256
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine	CN1CCC(=CC1)C1=CC=CC=C1	1446.0	Standard non polar	33892256
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine	CN1CCC(=CC1)C1=CC=CC=C1	1474.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0lk9-1900000000-36d037be627c16feb3bd	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine 10V, Positive-QTOF	splash10-00di-0900000000-e201fc2a2d42013379aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine 20V, Positive-QTOF	splash10-00di-2900000000-99d91f9b67fcd6f34a76	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine 40V, Positive-QTOF	splash10-0gb9-8900000000-099735f9e4fb38becc8f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine 10V, Negative-QTOF	splash10-00di-0900000000-d4230bc243608beca34f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine 20V, Negative-QTOF	splash10-00di-0900000000-f32b038842a79e5b2695	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine 40V, Negative-QTOF	splash10-05dl-5900000000-3b4830d260c28b17374c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine 10V, Positive-QTOF	splash10-00di-0900000000-56283bf2270bbd4df094	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine 20V, Positive-QTOF	splash10-00di-0900000000-cbb4be820600db09287e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine 40V, Positive-QTOF	splash10-014i-2900000000-a1f874d4dde6dfbe3b2c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine 10V, Negative-QTOF	splash10-00di-0900000000-7883e6701106e8531b78	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine 20V, Negative-QTOF	splash10-00di-0900000000-7ffdbc080be1d9a7b5b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine 40V, Negative-QTOF	splash10-00di-0900000000-396c4310a7b5ec601e1a	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

1346

KEGG Compound ID

C04599

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

MPTP

METLIN ID

Not Available

PubChem Compound

1388

PDB ID

Not Available

ChEBI ID

17963

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 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine (HMDB0243929)

MOL for HMDB0243929 (1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine)

3D MOL for HMDB0243929 (1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine)

3D SDF for HMDB0243929 (1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine)

3D-SDF for HMDB0243929 (1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine)

PDB for HMDB0243929 (1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine)

3D PDB for HMDB0243929 (1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine)

SMILES for HMDB0243929 (1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine)

INCHI for HMDB0243929 (1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine)

Structure for HMDB0243929 (1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine)

3D Structure for HMDB0243929 (1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra