Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71164
Common Name:	Erythrohydrobupropion
Systematic Name:	tert-butyl-[(1S,2R)-2-(3-chlorophenyl)-2-hydroxy-1-methyl-ethyl]ammonium
RefMet Name:	Erythrohydrobupropion
Synonyms:	R,S-hydrobupropion; CPD-3482; ZINC02570889 [PubChem Synonyms]
Exact Mass:	242.1312 (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:	C13H21ClNO
InChIKey:	NDPTTXIBLSWNSF-CABZTGNLSA-O
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenylpropanes [C0002811]
ClassyFire direct parent:	Phenylpropanes [C0002811]
SMILES:	C[C@@H]([C@@H](c1cccc(c1)Cl)O)[NH2+]C(C)(C)C
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	44229196
CHEBI ID:	165201
HMDB ID:	HMDB0012227
MetaCyc ID:	CPD-3482

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