RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200851
RefMet name	Metergoline
Systematic name	benzyl {[(8alpha)-1,6-dimethylergolin-8-yl]methyl}carbamate
Synonyms	PubChem Synonyms
Exact mass	403.225977 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C25H29N3O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	63243 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	WZHJKEUHNJHDLS-QTGUNEKASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN1C[C@@H](C[C@@H]2c3cccc4c3c(C[C@@H]12)cn4C)CNC(=O)OCc1ccccc1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Ergot alkaloids
Distribution of Metergoline in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Metergoline
External Links
Pubchem CID	28693
ChEBI ID	64216
EPA CompTox	DTXCID40209833
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)