RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137274
RefMet name	Ankorine
Systematic name	(2R,3R,11bS)-3-ethyl-2-(2-hydroxyethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol
Synonyms	PubChem Synonyms
Exact mass	335.209659 (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	C19H29NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69168 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C19H29NO4/c1-4-12-11-20-7-5-14-15(16(20)9-13(12)6-8-21)10-17(23-2)19(24-3)18(14)22/h10,12-13,16,21-22H,4-9,11H2,1-3H3/t12 -,13-,16-/m0/s1
InChIKey	UYQRWUWLBSTWCM-XEZPLFJOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC[C@H]1CN2CCc3c(cc(c(c3O)OC)OC)[C@@H]2C[C@@H]1CCO Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tyrosine alkaloids
Sub Class	Isoquinoline alkaloids
Distribution of Ankorine 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 Ankorine
External Links
Pubchem CID	442166
ChEBI ID	2740
KEGG ID	C09337
EPA CompTox	DTXCID00964254
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)