RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137299
RefMet name	Aniflorine
Systematic name	(3R)-3-[2-(dimethylamino)phenyl]-3-hydroxy-5-methoxy-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
Synonyms	PubChem Synonyms
Exact mass	351.158292 (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	C20H21N3O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69489 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H21N3O3/c1-22(2)15-9-5-4-8-14(15)20(25)11-12-23-18(24)13-7-6-10-16(26-3)17(13)21-19(20)23/h4-10,25H,11-12H2,1-3H3/t20- /m1/s1
InChIKey	HSGFCNFPJXZBFJ-HXUWFJFHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN(C)c1ccccc1[C@@]1(CCn2c(=O)c3cccc(c3nc12)OC)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Anthranilic acid alkaloids
Sub Class	Quinazoline alkaloids
Distribution of Aniflorine 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 Aniflorine
External Links
Pubchem CID	442881
ChEBI ID	2730
KEGG ID	C10635
EPA CompTox	DTXCID70964428
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)