RefMet Compound Details

RefMet ID	RM0032034
MW structure	69383 (View MW Metabolite Database details)
RefMet name	Codonopsine
Systematic name	(2R,3R,4R,5R)-2-(3,4-dimethoxyphenyl)-1,5-dimethyl-pyrrolidine-3,4-diol
SMILES	C[C@@H]1[C@H]([C@@H]([C@@H](c2ccc(c(c2)OC)OC)N1C)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	267.147059 (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	C14H21NO4	View other entries in RefMet with this formula
InChI	InChI=1S/C14H21NO4/c1-8-13(16)14(17)12(15(8)2)9-5-6-10(18-3)11(7-9)19-4/h5-8,12-14,16-17H,1-4H3/t8-,12-,13-,14-/m1/s1
InChIKey	WCNPJVPXLWJQIR-HKSFMPNISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organoheterocyclic compounds
Main Class	Phenylpyrrolidines
Sub Class	Phenylpyrrolidines
Pubchem CID	442631
ChEBI ID	3805
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)