RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108692
RefMet name	Lophocerine
Systematic name	1-isobutyl-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Synonyms	PubChem Synonyms
Exact mass	249.172879 (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	C15H23NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69244 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C15H23NO2/c1-10(2)7-13-12-9-14(17)15(18-4)8-11(12)5-6-16(13)3/h8-10,13,17H,5-7H2,1-4H3
InChIKey	GEHUGSUAESFIIV-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)CC1c2cc(c(cc2CCN1C)OC)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tyrosine alkaloids
Sub Class	Isoquinoline alkaloids
Distribution of Lophocerine 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 Lophocerine
External Links
Pubchem CID	442313
ChEBI ID	6535
KEGG ID	C09571
EPA CompTox	DTXCID10964285
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)