RefMet Compound Details

RefMet ID	RM0056196
MW structure	92173 (View MW Metabolite Database details)
RefMet name	PI 21:0/4:0
Alternative name	PI(21:0/4:0)
Systematic name	1-heneicosanoyl-2-butyryl-sn-glycero-3-phosphoinositol
SMILES	CCCCCCCCCCCCCCCCCCCCC(=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 25:0	View other entries in RefMet with this sum composition
Exact mass	712.416283 (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	C34H65O13P	View other entries in RefMet with this formula
InChI	InChI=1S/C34H65O13P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-27(35)44-24-26(46-28(36)22-4-2)25-45-48(42,43)47-34-32(4 0)30(38)29(37)31(39)33(34)41/h26,29-34,37-41H,3-25H2,1-2H3,(H,42,43)/t26-,29?,30-,31?,32?,33?,34-/m1/s1
InChIKey	WHOJVOGOVJCRJF-IZRHHFCXSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Glycerophospholipids
Main Class	Glycerophosphoinositols
Sub Class	PI (Phosphatidylinositols)
Pubchem CID	145719049
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)