RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0039279
RefMet name	PG 22:0/4:0
Alternative name	PG(22:0/4:0)
Systematic name	1-docosanoyl-2-butyryl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PubChem Synonyms
Sum Composition	PG 26:0	View other entries in RefMet with this sum composition
Exact mass	638.415888 (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	C32H63O10P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	91926 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C32H63O10P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-31(35)39-27-30(42-32(36)23-4-2)28-41-43(37,38)40-26-2 9(34)25-33/h29-30,33-34H,3-28H2,1-2H3,(H,37,38)/t29-,30+/m0/s1
InChIKey	QZVPRJGJCNQEIG-XZWHSSHBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[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	PG (Phosphatidylglycerols)
Distribution of PG 22:0/4:0 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 22:0/4:0
External Links
Pubchem CID	145718851
LIPID MAPS	LMGP20069C1V
KEGG ID	C00344
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving PG 22:0/4:0

Rxn ID	KEGG Reaction	Enzyme
R09036	Acyl-CoA + 1-Acyl-sn-glycero-3-phosphoglycerol <=> CoA + Phosphatidylglycerol	acyl-CoA:1-acyl-sn-glycero-3-phosphoglycerol O-acyltransferase

Table of KEGG human pathways containing PG 22:0/4:0

Pathway ID	Human Pathway	# of reactions
hsa00564	Glycerophospholipid metabolism	2