RefMet Compound Details

RefMet ID	RM0135491
MW structure	30574 (View MW Metabolite Database details)
RefMet name	Cer 18:1;O2/2:0
Alternative name	Cer(d18:1/2:0)
Systematic name	N-(acetyl)-sphing-4-enine
SMILES	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)C)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	Cer 20:1;O2	View other entries in RefMet with this sum composition
Exact mass	341.292994 (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	C20H39NO3	View other entries in RefMet with this formula
InChI	InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b 16-15+/t19-,20+/m0/s1
InChIKey	BLTCBVOJNNKFKC-QUDYQQOWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Ceramides
Sub Class	Cer (Ceramides)
Pubchem CID	5497136
ChEBI ID	46979
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)