RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0109648
RefMet name	alpha-Cyclopiazonic acid
Systematic name	(6aR,10Z,11aS,11bR)-10-(1-hydroxyethylidene)-7,7-dimethyl-6a,7,11a,11b-tetrahydro-6H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indole-9,11(2H,10H)-dione
Synonyms	PubChem Synonyms
Exact mass	336.147393 (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	C20H20N2O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51021 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1 -3H3/b14-9-/t12-,16+,17+/m1/s1
InChIKey	CNZIQHGDUXRUJS-PTNHGACKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C(=C/1\C(=O)[C@@H]2[C@H]3c4c[nH]c5cccc(C[C@H]3C(C)(C)N2C1=O)c45)/O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Pyrrolizidinones
Sub Class	Pyrrolizidinones
Distribution of alpha-Cyclopiazonic acid 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 alpha-Cyclopiazonic acid
External Links
Pubchem CID	135494311
ChEBI ID	17734
KEGG ID	C03032
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)