RefMet Compound Details

MW structure	30560 (View MW Metabolite Database details)
RefMet name	Sphingofungin E
Systematic name	2S-amino-3R,4R,5S-trihydroxy-2-(hydroxymethyl)-14-oxo-eicos-6E-enoic acid
SMILES	CCCCCCC(=O)CCCCCC/C=C/[C@@H]([C@H]([C@@H]([C@@](CO)(C(=O)O)N)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	417.272654 (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	C21H39NO7	View other entries in RefMet with this formula
InChI	InChI=1S/C21H39NO7/c1-2-3-4-9-12-16(24)13-10-7-5-6-8-11-14-17(25)18(26)19(27)21(22,15-23)20(28)29/h11,14,17-19,23,25-27H,2-10,12-1 3,15,22H2,1H3,(H,28,29)/b14-11+/t17-,18+,19-,21-/m0/s1
InChIKey	UKUPHONHODZPDA-RPQNWQSJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Sphingoid bases
Sub Class	Sphingoid base analogs
Pubchem CID	11750429
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)