RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0133508
RefMet name	PA 18:2(9Z,12Z)/18:2(9Z,12Z)
Systematic name	1-2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate
Synonyms	PubChem Synonyms
Sum Composition	PA 36:4	View other entries in RefMet with this sum composition
Exact mass	696.473 (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	C39H69O8P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	20955 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	OBXRDFNCKFWKNY-UCEXZFFASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=CC/C=CCCCCC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Glycerophospholipids
Main Class	Glycerophosphates
Sub Class	PA (Phosphatidic acids)
Distribution of PA 18:2(9Z,12Z)/18:2(9Z,12Z) 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 PA 18:2(9Z,12Z)/18:2(9Z,12Z)
External Links
Pubchem CID	46891867
LIPID MAPS	LMGP10010957
ChEBI ID	77254
KEGG ID	C00416
HMDB ID	HMDB0114954
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 PA 18:2(9Z,12Z)/18:2(9Z,12Z)

Rxn ID	KEGG Reaction	Enzyme
R01310	Phosphatidylcholine + H2O <=> Phosphatidate + Choline	phosphatidylcholine phosphatidohydrolase
R01799	CTP + Phosphatidate <=> Diphosphate + CDP-diacylglycerol	CTP:phosphatidate cytidyltransferase
R02051	Phosphatidylethanolamine + H2O <=> Ethanolamine + Phosphatidate	phosphatidylethanolamine phosphatidohydrolase
R02239	Phosphatidate + H2O <=> 1,2-Diacyl-sn-glycerol + Orthophosphate	1,2-diacyl-sn-glycerol 3-phosphate phosphohydrolase
R02240	ATP + 1,2-Diacyl-sn-glycerol <=> ADP + Phosphatidate	ATP:1,2-diacylglycerol 3-phosphotransferase
R02241	Phosphatidate + CoA <=> 1-Acyl-sn-glycerol 3-phosphate + Acyl-CoA	acyl-CoA:1-acyl-sn-glycerol-3-phosphate 2-O-acyltransferase
R09944	CTP + 1,2-Diacyl-sn-glycerol <=> CDP + Phosphatidate	CTP:1,2-diacyl-sn-glycerol 3-phosphotransferase

Table of KEGG human pathways containing PA 18:2(9Z,12Z)/18:2(9Z,12Z)

Pathway ID	Human Pathway	# of reactions
hsa00564	Glycerophospholipid metabolism	6
hsa00561	Glycerolipid metabolism	3
hsa04070	Phosphatidylinositol signaling system	2
hsa01100	Metabolic pathways	1