RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0158552
RefMet name	Ethylketocyclazocine
Systematic name	(1R)-1-(3,4-dichlorophenyl)-2-(isopropylamino)ethanol
Synonyms	PubChem Synonyms
Exact mass	299.188529 (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	C19H25NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69760 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3/t 12?,17-,19+/m0/s1
InChIKey	SEJUQQOPVAUETF-SCTOPSOGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC[C@@]12CCN(CC3CC3)[C@@H](C1C)C(=O)c1ccc(cc21)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Alkaloids
Sub Class	Other alkaloids
Distribution of Ethylketocyclazocine 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 Ethylketocyclazocine
External Links
Pubchem CID	443409
ChEBI ID	4901
KEGG ID	C11795
HMDB ID	HMDB0242274
EPA CompTox	DTXCID10876531
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)