Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63243
Common Name:	Metergoline
Systematic Name:	benzyl {[(8alpha)-1,6-dimethylergolin-8-yl]methyl}carbamate
Synonyms:	(((8-beta)-1,6-Dimethylergolin-8-yl)methyl)carbamic acid benzyl ester; (((8-beta)-1,6-Dimethylergolin-8-yl)methyl)carbamic acid phenylmethyl ester; (+)-N-(Carboxy)-1-methyl-9,10-dihydrolysergamine benzyl ester; 1,6-Dimethyl-8-beta-carbobenzyloxaminomethyl-10-alpha-ergoline; 1-Methyl-8-beta-carbobenzyloxyaminomethyl-10-alpha-ergoline; 1-Methyl-N-carbobenzyloxydihydro-D-lysergamin; D-8-beta-((Carbobenzoxyamino)methyl)-1,6-dimethyl-10-alpha-ergoline; D-8-beta-((Carboxyamino)methyl)-1,6-dimethylergoline benzyl ester; Metergolin [PubChem Synonyms]
Exact Mass:	403.2260 (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:	C25H29N3O2
InChIKey:	WZHJKEUHNJHDLS-QTGUNEKASA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Quinolines and derivatives
ClassyFire subclass:	Indoloquinolines
ClassyFire direct parent:	Indoloquinolines
SMILES:	CN1C[C@@H](C[C@@H]2c3cccc4c3c(C[C@@H]12)cn4C)CNC(=O)OCc1ccccc1
Studies:	Available studies(via PubChem CID)

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PubChem CID:	28693
CHEBI ID:	64216
EPA CompTox DB:	DTXCID40209833

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.