Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44788
Common Name:	Neurine
Systematic Name:	ethenyltrimethylazanium oxidanide
RefMet Name:	Neurine
Synonyms:	[PubChem Synonyms]
Exact Mass:	103.0997 (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:	C5H13NO
InChIKey:	NIPLIJLVGZCKMP-UHFFFAOYSA-M
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
SMILES:	C=C[N+](C)(C)C.[OH-]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10042
HMDB ID:	HMDB0031259
Chemspider ID:	9647
EPA CompTox DB:	DTXCID30203441

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