RefMet Compound Details

MW structure	70937 (View MW Metabolite Database details)
RefMet name	Funebrine
Systematic name	(3S,4S,5R)-3-[[1-[(4S,5R)-4,5-dimethyl-2-oxo-tetrahydrofuran-3-yl]-5-(hydroxymethyl)pyrrol-2-yl]methyleneamino]-4,5-dimethyl-tetrahydrofuran-2-one
SMILES	C[C@@H]1[C@@H](C)OC(=O)[C@H]1/N=C/c1ccc(CO)n1C1[C@H](C)[C@@H](C)OC1=O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	348.168522 (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	C18H24N2O5	View other entries in RefMet with this formula
InChI	InChI=1S/C18H24N2O5/c1-9-11(3)24-17(22)15(9)19-7-13-5-6-14(8-21)20(13)16-10(2)12(4)25-18(16)23/h5-7,9-12,15-16,21H,8H2,1-4H3/b19-7 +/t9-,10-,11-,12-,15+,16?/m1/s1
InChIKey	RYQKWJPWKLPCHJ-NWZRZUMISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Pubchem CID	12094166
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)