RefMet Compound Details

RefMet ID	RM0028046
MW structure	92164 (View MW Metabolite Database details)
RefMet name	PI 18:0/4:0
Alternative name	PI(18:0/4:0)
Systematic name	1-octadecanoyl-2-butyryl-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)CCC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	PI 22:0	View other entries in RefMet with this sum composition
Exact mass	670.369333 (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	C31H59O13P	View other entries in RefMet with this formula
InChI	InChI=1S/C31H59O13P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(32)41-21-23(43-25(33)19-4-2)22-42-45(39,40)44-31-29(37)27(35)2 6(34)28(36)30(31)38/h23,26-31,34-38H,3-22H2,1-2H3,(H,39,40)/t23-,26?,27-,28?,29?,30?,31-/m1/s1
InChIKey	YVXBDGDVCSOVES-KQCPWQDWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Glycerophospholipids
Main Class	Glycerophosphoinositols
Sub Class	PI (Phosphatidylinositols)
Pubchem CID	145719043
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)