Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	93706
Common Name:	Synephrine
Systematic Name:	4-[1-hydroxy-2-(methylamino)ethyl]phenol
RefMet Name:	Synephrine
Synonyms:	(+/-)-Synephrine; (D/L)-Synephrine [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:	YRCWQPVGYLYSOX-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Phenols
ClassyFire subclass:	1-hydroxy-2-unsubstituted benzenoids
ClassyFire direct parent:	1-hydroxy-2-unsubstituted benzenoids
SMILES:	CNCC(c1ccc(cc1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7172
CHEBI ID:	29081
HMDB ID:	HMDB0004826
KEGG ID:	C04548
Chemspider ID:	6904
EPA CompTox DB:	DTXCID8010588
Plant Metabolite Hub(Pmhub):	MS000008404
PhytoHub ID:	PHUB002331

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.