Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53286
Common Name:	Methapyrilene
Systematic Name:	N,N-dimethyl-N'-pyridin-2-yl-N'-[(thiophen-2-yl)methyl]ethane-1,2-diamine
RefMet Name:	Methapyrilene
Synonyms:	2-[[2-(dimethylamino)ethyl]-2-thenylamino]pyridine; Histadyl; Lullamin; Methapyrilene; N,N-dimethyl-N'-pyrid-2-yl-N'-2-thenylethylenediamine; N,N-dimethyl-N'-pyridin-2-yl-N'-(2-thienylmethyl)ethane-1,2-diamine; N-(alpha-pyridyl)-N-(alpha-thenyl)-N',N'-dimethylethylenediamine; Pyrathyn; methypyrilene; thenylpyramine [PubChem Synonyms]
Exact Mass:	261.1300 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C14H19N3S
InChIKey:	HNJJXZKZRAWDPF-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds
ClassyFire class:	Organonitrogen compounds
ClassyFire subclass:	Amines
ClassyFire direct parent:	Dialkylarylamines
Massbank MS spectra:	View MS spectra
SMILES:	CN(C)CCN(Cc1cccs1)c1ccccn1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4098
CHEBI ID:	6820
HMDB ID:	HMDB0254524
KEGG ID:	C11114
EPA CompTox DB:	DTXCID003278
Plant Metabolite Hub(Pmhub):	MS000003162

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.