RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0049338
RefMet name	Hygrine
Systematic name	1-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one
Synonyms	PubChem Synonyms
Exact mass	141.115364 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C8H15NO	View other entries in RefMet with this formula
Molecular descriptors
Molfile	52801 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m0/s1
InChIKey	ADKXZIOQKHHDNQ-QMMMGPOBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)C[C@@H]1CCCN1C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Alkaloids
Sub Class	Other alkaloids
Distribution of Hygrine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Hygrine
External Links
Pubchem CID	443144
ChEBI ID	46750
KEGG ID	C11359
HMDB ID	HMDB0302902
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)