RefMet Compound Details

MW structure	30556 (View MW Metabolite Database details)
RefMet name	Sphingofungin A
Systematic name	2S-guanidino-3R,4R,5S,14R-tetrahydroxyicos-6E-enoic acid
SMILES	CCCCCC[C@H](CCCCCC/C=C/[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)NC(=N)N)O)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	431.299537 (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	C21H41N3O6	View other entries in RefMet with this formula
InChI	InChI=1S/C21H41N3O6/c1-2-3-4-9-12-15(25)13-10-7-5-6-8-11-14-16(26)18(27)19(28)17(20(29)30)24-21(22)23/h11,14-19,25-28H,2-10,12-13H 2,1H3,(H,29,30)(H4,22,23,24)/b14-11+/t15-,16+,17+,18-,19-/m1/s1
InChIKey	FFZVMOYYSHXZHW-MXSQXUFFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Sphingoid bases
Sub Class	Sphingoid base analogs
Pubchem CID	42608378
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)