Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43057
Common Name:	Dolasetron
Systematic Name:	(2R,6R,8R,9aS)-3-oxooctahydro-2H-2,6-methanoquinolizin-8-yl 1H-indole-3-carboxylate
RefMet Name:	Dolasetron
Synonyms:	[PubChem Synonyms]
Exact Mass:	324.1474 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C19H20N2O3
InChIKey:	UKTAZPQNNNJVKR-YXSUXZIUSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Indoles and derivatives
ClassyFire subclass:	Indolecarboxylic acids and derivatives
ClassyFire direct parent:	Indolecarboxylic acids and derivatives
SMILES:	c1ccc2c(c1)c(c[nH]2)C(=O)O[C@H]1C[C@H]2C[C@H]3C[C@@H](C1)N2CC3=O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	3033818
CHEBI ID:	4682
HMDB ID:	HMDB0014895
KEGG ID:	C07866
Chemspider ID:	54666
EPA CompTox DB:	DTXCID00197181
Plant Metabolite Hub(Pmhub):	MS000008128

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.