RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0029369
RefMet name	Metazocine
Systematic name	(1R)-1-(3,4-dichlorophenyl)-2-(isopropylamino)ethanol
Synonyms	PubChem Synonyms
Exact mass	231.162314 (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	C15H21NO	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69755 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C15H21NO/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3/h4-5,9-10,14,17H,6-8H2,1-3H3/t10-,14+,15+/m0/s1
InChIKey	YGSVZRIZCHZUHB-COLVAYQJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H]1[C@H]2Cc3ccc(cc3[C@]1(C)CCN2C)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 Metazocine 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 Metazocine
External Links
Pubchem CID	443404
ChEBI ID	6799
KEGG ID	C11789
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)