RefMet Compound Details

MW structure	156528 (View MW Metabolite Database details)
RefMet name	Tutin
Systematic name	N-(3-chloro-4-methyl-phenyl)-N',N'-diethyl-ethane-1,2-diamine
SMILES	C=C(C)[C@H]1[C@@H]2C(=O)O[C@H]1[C@H]([C@@]1(C)[C@@]3(CO3)[C@H]3[C@@H]([C@@]21O)O3)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	294.110338 (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	C15H18O6	View other entries in RefMet with this formula
InChI	InChI=1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7?,8+,9+,10+,11 -,13-,14+,15-/m0/s1
InChIKey	CCAZWUJBLXKBAY-FDERUTBJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organoheterocyclic compounds
Main Class	Lactones
Sub Class	Gamma butyrolactones
Pubchem CID	118701063
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)