Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38558
Common Name:	p-Octopamine
Systematic Name:	4-[(1R)-2-amino-1-hydroxyethyl]phenol
RefMet Name:	Octopamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	153.0790 (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:	C8H11NO2
InChIKey:	QHGUCRYDKWKLMG-QMMMGPOBSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	1-hydroxy-2-unsubstituted benzenoids [C0004646]
ClassyFire direct parent:	1-hydroxy-2-unsubstituted benzenoids [C0004646]
SMILES:	c1cc(ccc1[C@H](CN)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440266
CHEBI ID:	44715
HMDB ID:	HMDB0004825
KEGG ID:	C04227
Chemspider ID:	389242
METLIN ID:	7087
MetaCyc ID:	CPD-58
Plant Metabolite Hub(Pmhub):	MS000015629

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