Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	152090
Common Name:	Bromopride
Systematic Name:	4-amino-5-bromo-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
Synonyms:	4-amino-5-bromo-N-[2-(diethylamino)ethyl]-2-methoxybenzamide; Bromoprid; Bromoprida; Bromopride; Bromopridum [PubChem Synonyms]
Exact Mass:	343.0895 (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:	C14H22BrN3O2
InChIKey:	GIYAQDDTCWHPPL-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Phenol ethers
ClassyFire subclass:	Aminophenyl ethers
SMILES:	CCN(CC)CCNC(=O)c1cc(c(cc1OC)N)Br
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2446
CHEBI ID:	95304
Drugbank ID:	DB09018
CHEMBL ID:	CHEMBL399510
Plant Metabolite Hub(Pmhub):	MS000241254

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.