Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42727
Common Name:	Methylergonovine
Systematic Name:	(4R,7R)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide
RefMet Name:	Methylergonovine
Synonyms:	[PubChem Synonyms]
Exact Mass:	339.1947 (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:	C20H25N3O2
InChIKey:	UNBRKDKAWYKMIV-QWQRMKEZSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Ergoline and derivatives [C0002679]
ClassyFire subclass:	Lysergic acids and derivatives [C0002680]
ClassyFire direct parent:	Lysergamides [C0002746]
MoNA MS spectra:	View MS spectra
SMILES:	CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(C[C@H]2N(C)C1)c[nH]4
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8226
CHEBI ID:	775307
HMDB ID:	HMDB0014497
Chemspider ID:	7933
Plant Metabolite Hub(Pmhub):	MS000004642

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