RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136497
RefMet name	Dolasetron
Systematic name	(2R,6R,8R,9aS)-3-oxooctahydro-2H-2,6-methanoquinolizin-8-yl 1H-indole-3-carboxylate
Synonyms	PubChem Synonyms
Exact mass	324.147393 (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	C19H20N2O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43057 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11-, 12+,13-,14-
InChIKey	UKTAZPQNNNJVKR-YXSUXZIUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc2c(c1)c(c[nH]2)C(=O)O[C@H]1C[C@H]2C[C@H]3C[C@@H](C1)N2CC3=O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Indolecarboxylic acids
Distribution of Dolasetron 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 Dolasetron
External Links
Pubchem CID	3033818
ChEBI ID	4682
KEGG ID	C07866
HMDB ID	HMDB0014895
Chemspider ID	54666
EPA CompTox	DTXCID00197181
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)