Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54419
Common Name:	Esatenolol
Systematic Name:	2-[4-({(2S)2-hydroxy-3-[(propan-2-yl)amino]propyl}oxy)phenyl]acetamide
RefMet Name:	Atenolol
Synonyms:	(-)-Atenolol; (S)-4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetamide; (S)-Atenolol; 2-(p-((2S)-2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide; Esatenolol; S-(-)-4-(2-Hydroxy-3-isopropylaminopropoxy)phenylacetamide; S-Atenolol [PubChem Synonyms]
Exact Mass:	266.1630 (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:	C14H22N2O3
InChIKey:	METKIMKYRPQLGS-LBPRGKRZSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Phenylacetamides
ClassyFire direct parent:	Phenylacetamides
SMILES:	CC(C)NC[C@@H](COc1ccc(cc1)CC(=O)N)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	175540
CHEBI ID:	31556
HMDB ID:	HMDB0001924
EPA CompTox DB:	DTXCID202628
Plant Metabolite Hub(Pmhub):	MS000000490

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.