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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-08-13 17:43:18 UTC

Update Date

2023-02-21 17:17:01 UTC

HMDB ID

HMDB0004370

Secondary Accession Numbers

HMDB04370

Metabolite Identification

Common Name

N-Methyltryptamine

Description

N-Methyltryptamine belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine. In humans, N-methyltryptamine is involved in the tryptophan metabolism pathway. N-Methyltryptamine has been detected, but not quantified in, milk (cow). This could make N-methyltryptamine a potential biomarker for the consumption of these foods. N-Methyltryptamine 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 N-Methyltryptamine.

Structure

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

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      55.991 -22.351   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0      53.527 -28.074   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      55.512 -23.814   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      54.005 -24.132   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      52.070 -27.605   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      53.527 -25.596   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      52.070 -26.065   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      54.426 -26.835   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      50.736 -28.375   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      50.736 -25.295   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      49.402 -27.605   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      49.402 -26.065   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      56.925 -22.154   0.000  0.00  0.00           C+0
CONECT    1    3   13                                                       
CONECT    2    5    8                                                       
CONECT    3    1    4                                                       
CONECT    4    3    6                                                       
CONECT    5    2    7    9                                                  
CONECT    6    4    7    8                                                  
CONECT    7    5    6   10                                                  
CONECT    8    2    6                                                       
CONECT    9    5   11                                                       
CONECT   10    7   12                                                       
CONECT   11    9   12                                                       
CONECT   12   10   11                                                       
CONECT   13    1                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

COMPND    HMDB0004370
HETATM    1  C1  UNL     1       3.539   0.352   0.424  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.488   0.181  -0.594  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.851  -1.117  -0.361  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.073  -1.085   0.947  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.031  -0.066   0.948  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.066   1.159   1.568  1.00  0.00           C  
HETATM    7  N2  UNL     1      -1.083   1.820   1.329  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.884   1.033   0.549  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.147   1.283   0.054  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.752   0.294  -0.725  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.082  -0.877  -0.971  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.822  -1.099  -0.464  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.189  -0.132   0.317  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.055   0.575   1.394  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.236   1.142   0.109  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.094  -0.605   0.519  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.994   0.094  -1.506  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.248  -1.442  -1.204  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.673  -1.846  -0.218  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.615  -2.113   1.041  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.815  -0.998   1.756  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.853   1.612   2.176  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.361   2.773   1.661  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.656   2.223   0.266  1.00  0.00           H  
HETATM   25  H12 UNL     1      -4.740   0.472  -1.122  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.596  -1.611  -1.582  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.317  -2.022  -0.671  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6    6   13
CONECT    6    7   22
CONECT    7    8   23
CONECT    8    9    9   13
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   26
CONECT   12   13   13   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(2-Methylaminoethyl)indole	ChEBI
N-Methyl-1H-indole-3-ethanamine	ChEBI
N-Monomethyltryptamine	ChEBI
N(Omega)-methyltryptamine	ChEBI
N-Methylindoleethylamine	Kegg
1-Methyl-2-(3-indolyl)ethylamine	Kegg
2-(1H-indol-3-yl)-N-Methylethanamine	HMDB, MeSH
3-(2-(methylamino)Ethyl)indole	HMDB
Dipterine	HMDB
DL-Methyltryptamine	HMDB
Methyltryptamine	HMDB
N-Omega-methyltryptamine	HMDB
N-Methyltryptamine oxalate	MeSH, HMDB
N-Methyltryptamine hydrochloride	MeSH, HMDB

Chemical Formula

C₁₁H₁₄N₂

Average Molecular Weight

174.2423

Monoisotopic Molecular Weight

174.115698458

IUPAC Name

[2-(1H-indol-3-yl)ethyl](methyl)amine

Traditional Name

methyltryptamine

CAS Registry Number

61-49-4

SMILES

CNCCC1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3

InChI Key

NCIKQJBVUNUXLW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Tryptamines and derivatives

Direct Parent

Tryptamines and derivatives

Alternative Parents

Substituents

Tryptamine
3-alkylindole
Indole
Aralkylamine
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Secondary aliphatic amine
Secondary amine
Azacycle
Organopnictogen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tryptamine alkaloid (CHEBI:28136 )
tryptamines (CHEBI:28136 )
Indole alkaloids (C06213 )

Ontology

Physiological effect

Not Available

Disposition

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Tryptophan Metabolism (HMDB: HMDB0004370)
Tryptophan Metabolism (HMDB: HMDB0004370)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	87 - 89 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	143.0	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000478

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.47 g/L	ALOGPS
logP	2.02	ALOGPS
logP	1.92	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	17.17	ChemAxon
pKa (Strongest Basic)	10.31	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	27.82 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	55.15 m³·mol⁻¹	ChemAxon
Polarizability	20.42 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
DarkChem	[M+H]+	138.366	31661259
DarkChem	[M-H]-	137.392	31661259
DeepCCS	[M-2H]-	170.303	30932474
DeepCCS	[M+Na]+	145.682	30932474
AllCCS	[M+H]+	138.4	32859911
AllCCS	[M+H-H2O]+	134.0	32859911
AllCCS	[M+NH4]+	142.5	32859911
AllCCS	[M+Na]+	143.7	32859911
AllCCS	[M-H]-	142.6	32859911
AllCCS	[M+Na-2H]-	143.2	32859911
AllCCS	[M+HCOO]-	143.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Methyltryptamine	CNCCC1=CNC2=CC=CC=C12	2851.0	Standard polar	33892256
N-Methyltryptamine	CNCCC1=CNC2=CC=CC=C12	1769.7	Standard non polar	33892256
N-Methyltryptamine	CNCCC1=CNC2=CC=CC=C12	1823.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Methyltryptamine,1TMS,isomer #1	CN(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	1962.9	Semi standard non polar	33892256
N-Methyltryptamine,1TMS,isomer #1	CN(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	1946.6	Standard non polar	33892256
N-Methyltryptamine,1TMS,isomer #1	CN(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2301.0	Standard polar	33892256
N-Methyltryptamine,1TMS,isomer #2	CNCCC1=CN([Si](C)(C)C)C2=CC=CC=C12	1767.8	Semi standard non polar	33892256
N-Methyltryptamine,1TMS,isomer #2	CNCCC1=CN([Si](C)(C)C)C2=CC=CC=C12	1834.2	Standard non polar	33892256
N-Methyltryptamine,1TMS,isomer #2	CNCCC1=CN([Si](C)(C)C)C2=CC=CC=C12	2107.4	Standard polar	33892256
N-Methyltryptamine,2TMS,isomer #1	CN(CCC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2045.3	Semi standard non polar	33892256
N-Methyltryptamine,2TMS,isomer #1	CN(CCC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2049.1	Standard non polar	33892256
N-Methyltryptamine,2TMS,isomer #1	CN(CCC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2092.0	Standard polar	33892256
N-Methyltryptamine,1TBDMS,isomer #1	CN(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2201.1	Semi standard non polar	33892256
N-Methyltryptamine,1TBDMS,isomer #1	CN(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2169.8	Standard non polar	33892256
N-Methyltryptamine,1TBDMS,isomer #1	CN(CCC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2415.7	Standard polar	33892256
N-Methyltryptamine,1TBDMS,isomer #2	CNCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2003.7	Semi standard non polar	33892256
N-Methyltryptamine,1TBDMS,isomer #2	CNCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2044.0	Standard non polar	33892256
N-Methyltryptamine,1TBDMS,isomer #2	CNCCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2237.6	Standard polar	33892256
N-Methyltryptamine,2TBDMS,isomer #1	CN(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2456.1	Semi standard non polar	33892256
N-Methyltryptamine,2TBDMS,isomer #1	CN(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2476.7	Standard non polar	33892256
N-Methyltryptamine,2TBDMS,isomer #1	CN(CCC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2334.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyltryptamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-cda1856cd3f9a9be8be5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyltryptamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyltryptamine 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-Methyltryptamine LC-ESI-QQ , positive-QTOF	splash10-004i-0900000000-9f3d3580f44ff890d948	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Methyltryptamine LC-ESI-QQ , positive-QTOF	splash10-0006-0900000000-822848a623cb94520599	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Methyltryptamine LC-ESI-QQ , positive-QTOF	splash10-0006-0900000000-aeca37a42c6e04d4325c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Methyltryptamine LC-ESI-QQ , positive-QTOF	splash10-00kf-1900000000-d53eab471c68809fb7c8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Methyltryptamine LC-ESI-QQ , positive-QTOF	splash10-00kf-5900000000-f4083668545bda855210	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Methyltryptamine 20V, Positive-QTOF	splash10-0006-0900000000-355e913a45ee33e9295c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Methyltryptamine 40V, Positive-QTOF	splash10-00kf-5900000000-1b4d8e3ddf4ea31ba73e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Methyltryptamine 40V, Positive-QTOF	splash10-00kf-5900000000-fbbe54b40b8af9d897c6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Methyltryptamine 10V, Positive-QTOF	splash10-0006-0900000000-0e2a8616131b493185b5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Methyltryptamine 10V, Negative-QTOF	splash10-00di-0900000000-1c80db89940328726fb2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Methyltryptamine 20V, Positive-QTOF	splash10-0006-0900000000-4d1da80c5173955a7550	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Methyltryptamine 10V, Positive-QTOF	splash10-0006-0900000000-5de268ec5bd72e565bca	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Methyltryptamine 40V, Negative-QTOF	splash10-014r-5900000000-8c15e85abc899ccef959	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Methyltryptamine 40V, Negative-QTOF	splash10-0006-9000000000-1eed92d8ef02bbec784e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Methyltryptamine 20V, Negative-QTOF	splash10-00b9-0900000000-429679de84f745409dc6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Methyltryptamine 20V, Negative-QTOF	splash10-00b9-0900000000-1f7051f1660d63ba423f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Methyltryptamine 10V, Negative-QTOF	splash10-00di-0900000000-715b206cdf07055bc030	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyltryptamine 10V, Positive-QTOF	splash10-004l-0900000000-4d5e4238b68a10b624f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyltryptamine 20V, Positive-QTOF	splash10-0006-1900000000-eee318bc268c45febfc3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyltryptamine 40V, Positive-QTOF	splash10-015c-2900000000-1a64ba33dbf7376a39fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyltryptamine 10V, Negative-QTOF	splash10-00di-0900000000-4c2bf25ab0e52c7eea97	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyltryptamine 20V, Negative-QTOF	splash10-00di-0900000000-ccc8d0f0f96ce2885b89	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyltryptamine 40V, Negative-QTOF	splash10-015c-2900000000-03489d7c3b16f79c3868	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyltryptamine 10V, Positive-QTOF	splash10-0006-0900000000-e5d0ebf20455b6c0a953	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyltryptamine 20V, Positive-QTOF	splash10-0006-1900000000-cfcdbac3cdba755294fb	2021-09-23	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Tryptophan metabolism	Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected and Quantified	0.0026 (0.000045-0.00010) umol/mmol creatinine	Adult (>18 years old)	Both	Surgical patients	11763413	details
Urine	Detected and Quantified	0.0049 (0.000018-0.000094) umol/mmol creatinine	Adult (>18 years old)	Both	Psychiatric disorder	11763413	details

Associated Disorders and Diseases

Disease References

Major depressive disorder
Forsstrom T, Tuominen J, Karkkainen J: Determination of potentially hallucinogenic N-dimethylated indoleamines in human urine by HPLC/ESI-MS-MS. Scand J Clin Lab Invest. 2001;61(7):547-56. [PubMed:11763413 ]

Associated OMIM IDs

608516 (Major depressive disorder)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

N-Methyltryptamine

METLIN ID

7057

PubChem Compound

6088

PDB ID

Not Available

ChEBI ID

28136

Food Biomarker Ontology

Not Available

VMH ID

M02605

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Manske, Richard H. F. Calycanthine. II. The degradation of calycanthine to N-methyltryptamine. Can. J. Research (1931), 4 275-82.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Takeda N, Ikeda R, Ohba K, Kondo M: Bufotenine reconsidered as a diagnostic indicator of psychiatric disorders. Neuroreport. 1995 Nov 27;6(17):2378-80. [PubMed:8747157 ]
Forsstrom T, Tuominen J, Karkkainen J: Determination of potentially hallucinogenic N-dimethylated indoleamines in human urine by HPLC/ESI-MS-MS. Scand J Clin Lab Invest. 2001;61(7):547-56. [PubMed:11763413 ]
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Enzymes

Enzyme Details

1. Indolethylamine N-methyltransferase

General function:: Involved in methyltransferase activity
Specific function:: Functions as thioether S-methyltransferase and is active with a variety of thioethers and the corresponding selenium and tellurium compounds, including 3-methylthiopropionaldehyde, dimethyl selenide, dimethyl telluride, 2-methylthioethylamine, 2-methylthioethanol, methyl-n-propyl sulfide and diethyl sulfide. Plays an important role in the detoxification of selenium compounds (By similarity). Catalyzes the N-methylation of tryptamine and structurally related compounds.
Gene Name:: INMT
Uniprot ID:: O95050
Molecular weight:: 28833.695

Reactions

S-Adenosylmethionine + Tryptamine → S-Adenosylhomocysteine + N-Methyltryptamine	details

Showing metabocard for N-Methyltryptamine (HMDB0004370)

MOL for HMDB0004370 (N-Methyltryptamine)

3D MOL for HMDB0004370 (N-Methyltryptamine)

3D SDF for HMDB0004370 (N-Methyltryptamine)

3D-SDF for HMDB0004370 (N-Methyltryptamine)

PDB for HMDB0004370 (N-Methyltryptamine)

3D PDB for HMDB0004370 (N-Methyltryptamine)

SMILES for HMDB0004370 (N-Methyltryptamine)

INCHI for HMDB0004370 (N-Methyltryptamine)

Structure for HMDB0004370 (N-Methyltryptamine)

3D Structure for HMDB0004370 (N-Methyltryptamine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra

Enzymes

Reactions