Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	145572
Common Name:	Dobutamine
Systematic Name:	4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol
Synonyms:	(±)-4-(2-((3-(p-hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol; 3,4-dihydroxy-N-[3-(4-hydroxyphenyl)-1-methylpropyl]-?-phenylethylamine; 4-{2-[3-(4-Hydroxy-phenyl)-1-methyl-propylamino]-ethyl}-benzene-1,2-diol; DL-dobutamine; Dobutamin; Dobutamina; Dobutamine; Dobutaminum; rac-dobutamine; racemic-dobutamine [PubChem Synonyms]
Exact Mass:	301.1678 (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:	C18H23NO3
InChIKey:	JRWZLRBJNMZMFE-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Benzenediols [C0001286]
ClassyFire direct parent:	Catechols [C0000135]
SMILES:	CC(CCc1ccc(cc1)O)NCCc1ccc(c(c1)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	36811
HMDB ID:	HMDB0014979
Drugbank ID:	DB00841
Plant Metabolite Hub(Pmhub):	MS000001529

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