RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0173528
RefMet name	PI O-16:0/20:2(11Z,14Z)
Systematic name	1-hexadecyl-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphoinositol
Synonyms	PubChem Synonyms
Sum Composition	PI O-36:2	View other entries in RefMet with this sum composition
Exact mass	812.577868 (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	C42H85O12P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	19794 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C45H85O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(46)56-38(36-54-35-33-31-29-27-25-23-18-16-14-12-10-8-6 -4-2)37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51/h11,13,17,19,38,40-45,47-51H,3-10,12,14-16,18,20-37H2,1-2H3,(H,52,53)/b 13-11-,19-17-/t38-,40-,41-,42+,43-,44-,45-/m1/s1
InChIKey	CYYMXNPNJYWNSC-NURJELTKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCC/C=CC/C=CCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Glycerophospholipids
Main Class	Glycerophosphoinositols
Sub Class	O-PI (Ether Phosphatidylinositols)
Distribution of PI O-16:0/20:2(11Z,14Z) in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting PI O-16:0/20:2(11Z,14Z)
External Links
Pubchem CID	52928428
LIPID MAPS	LMGP06020014
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)