Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68221
Common Name:	Xamoterol
Systematic Name:	N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide
RefMet Name:	Xamoterol
Synonyms:	Xamoterolum; Xamoterol hemifumarate; Corwin; Xamoterolum [Latin]; NCGC00016099-04 [PubChem Synonyms]
Exact Mass:	339.1794 (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:	C16H25N3O5
InChIKey:	DXPOSRCHIDYWHW-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Oxazinanes [C0000107]
ClassyFire subclass:	Morpholines [C0000392]
ClassyFire direct parent:	Morpholine carboxylic acids and derivatives [C0002307]
SMILES:	c1cc(ccc1O)OCC(CNCCNC(=O)N1CCOCC1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	155774
KEGG ID:	C11775
EPA CompTox DB:	DTXCID6025222
Plant Metabolite Hub(Pmhub):	MS000022567

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