RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108790
RefMet name	Atherospermidine
Systematic name	4-methoxy-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one
Synonyms	PubChem Synonyms
Exact mass	305.068809 (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	C18H11NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51846 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H11NO4/c1-21-16-11-6-7-19-14-12(11)13(17-18(16)23-8-22-17)9-4-2-3-5-10(9)15(14)20/h2-7H,8H2,1H3
InChIKey	MDFFNDBAEOHIDY-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1c2ccnc3c2c(c2ccccc2C3=O)c2c1OCO2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tyrosine alkaloids
Sub Class	Aporphine alkaloids
Distribution of Atherospermidine 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 Atherospermidine
External Links
Pubchem CID	77514
ChEBI ID	28780
KEGG ID	C09347
EPA CompTox	DTXCID50114863
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)