RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0034166
RefMet name	PI O-16:0/17:0
Alternative name	PI(O-16:0/17:0)
Synonyms	PubChem Synonyms
Sum Composition	PI O-33:0	View other entries in RefMet with this sum composition
Exact mass	810.562218 (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	C42H83O12P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	19862 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C42H83O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(43)53-35(33-51-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-5 2-55(49,50)54-42-40(47)38(45)37(44)39(46)41(42)48/h35,37-42,44-48H,3-34H2,1-2H3,(H,49,50)/t35-,37?,38-,39?,40?,41?,42-/m1/s1
InChIKey	YCXSAJXOOUSOBK-MCKNKPMHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCCC(=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-16:0/17:0 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-16:0/17:0
External Links
Pubchem CID	52928496
LIPID MAPS	LMGP06020082
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)