Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37947
Common Name:	Phenylpropanolamine
Systematic Name:	(1S,2R)-2-amino-1-phenylpropan-1-ol
RefMet Name:	Phenylpropanolamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	151.0997 (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:	C9H13NO
InChIKey:	DLNKOYKMWOXYQA-VXNVDRBHSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenylpropanes [C0002811]
ClassyFire direct parent:	Phenylpropanes [C0002811]
MoNA MS spectra:	View MS spectra
SMILES:	C[C@H]([C@H](c1ccccc1)O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	26934
HMDB ID:	HMDB0001942
KEGG ID:	C02343
Chemspider ID:	25082
METLIN ID:	1846
EPA CompTox DB:	DTXCID00196755
Plant Metabolite Hub(Pmhub):	MS000001660

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