Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52801
Common Name:	(-)-hygrine
Systematic Name:	1-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one
RefMet Name:	Hygrine
Synonyms:	(-)-Hygrine; (S)-hygrine; 1-[(2S)-1-methylpyrrolidin-2-yl]acetone [PubChem Synonyms]
Exact Mass:	141.1154 (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:	C8H15NO
InChIKey:	ADKXZIOQKHHDNQ-QMMMGPOBSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
SMILES:	CC(=O)C[C@@H]1CCCN1C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443144
CHEBI ID:	92
HMDB ID:	HMDB0302902
KEGG ID:	C11359

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