RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108376
RefMet name	PI O-18:0/21:0
Alternative name	PI(O-18:0/21:0)
Synonyms	PubChem Synonyms
Sum Composition	PI O-39:0	View other entries in RefMet with this sum composition
Exact mass	894.656118 (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	C48H95O12P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	19818 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C48H95O12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-42(49)59-41(40-58-61(55,56)60-48-46(53)44(51)43(50)45( 52)47(48)54)39-57-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h41,43-48,50-54H,3-40H2,1-2H3,(H,55,56)/t41-,43?,44-,45?,46?,4 7?,48-/m1/s1
InChIKey	PSNVPYYBBIKNMS-OLBFTENQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)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-18:0/21:0 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-18:0/21:0
External Links
Pubchem CID	52928452
LIPID MAPS	LMGP06020038
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)