RefMet Compound Details

MW structure	30511 (View MW Metabolite Database details)
RefMet name	Aplidiasphingosine
Systematic name	2S-amino-5,9,13,17-tetramethyl-8E,16-octadecadiene-1,3R,14-triol
SMILES	CC(=CCC(C(C)CCC/C(=C/CCC(C)C[C@H]([C@H](CO)N)O)/C)O)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	369.324294 (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	C22H43NO3	View other entries in RefMet with this formula
InChI	InChI=1S/C22H43NO3/c1-16(2)12-13-21(25)19(5)11-7-9-17(3)8-6-10-18(4)14-22(26)20(23)15-24/h8,12,18-22,24-26H,6-7,9-11,13-15,23H2,1- 5H3/b17-8+/t18?,19?,20-,21?,22+/m0/s1
InChIKey	ASNURABVVXFZSH-CGWCWHFRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Sphingoid bases
Sub Class	Sphingoid base analogs
Pubchem CID	42608352
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)