RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0188915
RefMet name	Schinifoline
Systematic name	2-heptyl-1-methylquinolin-4-one
Synonyms	PubChem Synonyms
Exact mass	257.177964 (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	C17H23NO	View other entries in RefMet with this formula
Molecular descriptors
Molfile	127433 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C17H23NO/c1-3-4-5-6-7-10-14-13-17(19)15-11-8-9-12-16(15)18(14)2/h8-9,11-13H,3-7,10H2,1-2H3
InChIKey	HCUSLQJBGQJQCB-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCc1cc(=O)c2ccccc2n1C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Quinolones
Sub Class	Hydroxyquinolones
Distribution of Schinifoline 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 Schinifoline
External Links
Pubchem CID	133504
ChEBI ID	193320
EPA CompTox	DTXCID10152882
ChEMBL DB	CHEMBL2230198
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)