RefMet Compound Details

RefMet ID	RM0022895
MW structure	92163 (View MW Metabolite Database details)
RefMet name	PI 18:0/2:0
Alternative name	PI(18:0/2:0)
Systematic name	1-octadecanoyl-2-acetyl-sn-glycero-3-phosphoinositol
SMILES	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)O)O)O)OC(=O)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	PI 20:0	View other entries in RefMet with this sum composition
Exact mass	642.338033 (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	C29H55O13P	View other entries in RefMet with this formula
InChI	InChI=1S/C29H55O13P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(31)39-19-22(41-21(2)30)20-40-43(37,38)42-29-27(35)25(33)24(32)2 6(34)28(29)36/h22,24-29,32-36H,3-20H2,1-2H3,(H,37,38)/t22-,24?,25-,26?,27?,28?,29-/m1/s1
InChIKey	GPNGXRCNUOYDCE-ZDFYWMLISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Glycerophospholipids
Main Class	Glycerophosphoinositols
Sub Class	PI (Phosphatidylinositols)
Pubchem CID	145719042
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)