RefMet Compound Details

RefMet ID	RM0122727
MW structure	30543 (View MW Metabolite Database details)
RefMet name	Pramanicin
Systematic name	(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-[(2R,3R)-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one
SMILES	CCCCCCCCC[C@@H]1[C@@H](/C=C/C(=O)[C@]2([C@H]([C@H](CO)NC2=O)O)O)O1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	369.215139 (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	C19H31NO6	View other entries in RefMet with this formula
InChI	InChI=1S/C19H31NO6/c1-2-3-4-5-6-7-8-9-14-15(26-14)10-11-16(22)19(25)17(23)13(12-21)20-18(19)24/h10-11,13-15,17,21,23,25H,2-9,12H2, 1H3,(H,20,24)/b11-10+/t13-,14+,15+,17-,19+/m0/s1
InChIKey	BOWRHOKHYKPEAR-YRMVZDNFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Sphingoid bases
Sub Class	Sphingoid base analogs
Pubchem CID	10595278
ChEBI ID	179179
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)