RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0132206
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
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	70937 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Funebrine 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 Funebrine
External Links
Pubchem CID	12094166
ChEBI ID	5192
KEGG ID	C10145
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)