RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0107664
RefMet name	PI O-18:0/13:0
Alternative name	PI(O-18:0/13:0)
Synonyms	PubChem Synonyms
Sum Composition	PI O-31:0	View other entries in RefMet with this sum composition
Exact mass	782.530918 (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	C40H79O12P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	19800 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C40H79O12P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-49-31-33(51-34(41)29-27-25-23-21-14-12-10-8-6-4-2)32-50-53(4 7,48)52-40-38(45)36(43)35(42)37(44)39(40)46/h33,35-40,42-46H,3-32H2,1-2H3,(H,47,48)/t33-,35?,36-,37?,38?,39?,40-/m1/s1
InChIKey	QAOBYYLNEBGNNT-NIKXPFRHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCC 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-18:0/13:0 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-18:0/13:0
External Links
Pubchem CID	52928434
LIPID MAPS	LMGP06020020
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)