RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135468
RefMet name	Aplidiasphingosine
Systematic name	2S-amino-5,9,13,17-tetramethyl-8E,16-octadecadiene-1,3R,14-triol
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	30511 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Sphingolipids
Main Class	Sphingoid bases
Sub Class	Sphingoid base analogs
Distribution of Aplidiasphingosine 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 Aplidiasphingosine
External Links
Pubchem CID	42608352
LIPID MAPS	LMSP01080016
ChEBI ID	73894
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)