RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108665
RefMet name	Macarpine
Systematic name	5,7-dimethoxy-13-methyl-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium
Synonyms	PubChem Synonyms
Exact mass	392.113412 (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	C22H18NO6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50772 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H18NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-8H,9-10H2,1 -3H3/q+1
InChIKey	SBVRPBAVNZNLKX-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[n+]1cc2c(c3cc(c4cc5c(cc4c13)OCO5)OC)c(cc1c2OCO1)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tyrosine alkaloids
Sub Class	Benzophenanthridine alkaloids
Distribution of Macarpine 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 Macarpine
External Links
Pubchem CID	440929
ChEBI ID	17101
KEGG ID	C06165
MetaCyc ID	CPD-7848
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)