RefMet Compound Details

RefMet ID	RM0058785
MW structure	92986 (View MW Metabolite Database details)
RefMet name	PS 29:0/4:0
Alternative name	PS(29:0/4:0)
Systematic name	1-nonacosanoyl-2-butyryl-sn-glycero-3-phosphoserine
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	PS 33:0	View other entries in RefMet with this sum composition
Exact mass	749.520687 (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	C39H76NO10P	View other entries in RefMet with this formula
InChI	InChI=1S/C39H76NO10P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-37(41)47-32-35(50-38(42)30-4-2) 33-48-51(45,46)49-34-36(40)39(43)44/h35-36H,3-34,40H2,1-2H3,(H,43,44)(H,45,46)/t35-,36+/m1/s1
InChIKey	CREJKPFMRNKACE-XDSPJLLDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Glycerophospholipids
Main Class	Glycerophosphoserines
Sub Class	PS (Phosphatidylserines)
Pubchem CID	145719796
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)