Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67569
Common Name:	Amprotropine
Systematic Name:	[3-(diethylamino)-2,2-dimethyl-propyl] 3-hydroxy-2-phenyl-propanoate
RefMet Name:	Amprotropine
Synonyms:	UNII-Q1S268DPRS; AC1L1RF1; AC1Q62RN [PubChem Synonyms]
Exact Mass:	307.2147 (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:	C18H29NO3
InChIKey:	ORXLOAFNULMXBG-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Hydroxy acids and derivatives
ClassyFire subclass:	Beta hydroxy acids and derivatives
ClassyFire direct parent:	Beta hydroxy acids and derivatives
SMILES:	CCN(CC)CC(C)(C)COC(=O)C(CO)c1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8645
CHEBI ID:	2685
KEGG ID:	C11760
Plant Metabolite Hub(Pmhub):	MS000022555

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