RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0060184
RefMet name	PG O-18:0/4:0
Alternative name	PG(O-18:0/4:0)
Systematic name	1-octadecyl-2-butyryl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PubChem Synonyms
Sum Composition	PG O-22:0	View other entries in RefMet with this sum composition
Exact mass	568.374023 (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	C28H57O9P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	92073 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C28H57O9P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-34-24-27(37-28(31)20-4-2)25-36-38(32,33)35-23-26(30)22-29/h26-2 7,29-30H,3-25H2,1-2H3,(H,32,33)/t26-,27+/m0/s1
InChIKey	DXQAQINJSVBOAN-RRPNLBNLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Glycerophospholipids
Main Class	Glycerophosphoglycerols
Sub Class	O-PG (Ether Phosphatidylglycerols)
Distribution of PG O-18:0/4:0 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 PG O-18:0/4:0
External Links
Pubchem CID	145718972
LIPID MAPS	LMGP20069EVZ
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)