Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38062
Common Name:	Phenylephrine
Systematic Name:	3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol
RefMet Name:	Phenylephrine
Synonyms:	[PubChem Synonyms]
Exact Mass:	167.0946 (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:	C9H13NO2
InChIKey:	SONNWYBIRXJNDC-VIFPVBQESA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Phenols
ClassyFire subclass:	1-hydroxy-4-unsubstituted benzenoids
ClassyFire direct parent:	1-hydroxy-4-unsubstituted benzenoids
Massbank MS spectra:	View MS spectra
SMILES:	CNC[C@@H](c1cccc(c1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6041
CHEBI ID:	8093
HMDB ID:	HMDB0002182
KEGG ID:	C07441
Chemspider ID:	5818
METLIN ID:	699
EPA CompTox DB:	DTXCID20196671
Plant Metabolite Hub(Pmhub):	MS000002763

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.