RefMet Compound Details

RefMet ID	RM0057311
MW structure	92226 (View MW Metabolite Database details)
RefMet name	PI 39:0/39:0
Alternative name	PI(39:0/39:0)
Systematic name	1-2-di-nonatriacontanoyl-sn-glycero-3-phosphoinositol
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	PI 78:0	View other entries in RefMet with this sum composition
Exact mass	1455.245733 (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	C87H171O13P	View other entries in RefMet with this formula
InChI	InChI=1S/C87H171O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75 -80(88)97-77-79(78-98-101(95,96)100-87-85(93)83(91)82(90)84(92)86(87)94)99-81(89)76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-4 4-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h79,82-87,90-94H,3-78H2,1-2H3,(H,95,96)/t79-,82?,83-,84?,85?,86?,87-/ m1/s1
InChIKey	PDKLEKUPEAHHCV-YPQJELKISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Glycerophospholipids
Main Class	Glycerophosphoinositols
Sub Class	PI (Phosphatidylinositols)
Pubchem CID	145719101
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)