RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0173947
RefMet name	PI 13:0/20:3(8Z,11Z,14Z)
Systematic name	1-tridecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phosphoinositol
Synonyms	PubChem Synonyms
Sum Composition	PI 33:3	View other entries in RefMet with this sum composition
Exact mass	818.494533 (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	C42H75O13P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	18868 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C42H75O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(44)54-34(32-52-35(43)30-28-26-24-22-14-12-10-8-6-4-2)3 3-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49/h11,13,16-17,19-20,34,37-42,45-49H,3-10,12,14-15,18,21-33H2,1-2H3,(H,50,51)/b 13-11-,17-16-,20-19-/t34-,37-,38-,39+,40-,41-,42-/m1/s1
InChIKey	NPKXXKSYHSILOZ-SJONBMKZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)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	PI (Phosphatidylinositols)
Distribution of PI 13:0/20:3(8Z,11Z,14Z) 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 13:0/20:3(8Z,11Z,14Z)
External Links
Pubchem CID	52927506
LIPID MAPS	LMGP06010053
KEGG ID	C01194
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 PI 13:0/20:3(8Z,11Z,14Z)

Rxn ID	KEGG Reaction	Enzyme
R01802	CDP-diacylglycerol + myo-Inositol <=> CMP + 1-Phosphatidyl-D-myo-inositol	CDP-diacylglycerol:myo-inositol 3-phosphatidyltransferase
R03332	1-Phosphatidyl-D-myo-inositol + H2O <=> Inositol 1-phosphate + 1,2-Diacyl-sn-glycerol	1-Phosphatidyl-D-myo-inositol inositolphosphohydrolase
R03361	ATP + 1-Phosphatidyl-D-myo-inositol <=> ADP + 1-Phosphatidyl-1D-myo-inositol 4-phosphate	ATP:1-Phosphatidyl-1D-myo-inositol 4-phosphotransferase
R03362	ATP + 1-Phosphatidyl-D-myo-inositol <=> ADP + 1-Phosphatidyl-1D-myo-inositol 3-phosphate	ATP:1-phosphatidyl-1D-myo-inositol 3-phosphotransferase
R03363	1-Phosphatidyl-1D-myo-inositol 3-phosphate + H2O <=> 1-Phosphatidyl-D-myo-inositol + Orthophosphate	1-Phosphatidyl-1D-myo-inositol 3-phosphate 3-phosphohydrolase
R05916	UDP-N-acetyl-D-glucosamine + 1-Phosphatidyl-D-myo-inositol <=> UDP + G00143	UDP-N-acetyl-D-glucosamine + 1-Phosphatidyl-D-myo-inositol <=> UDP + G00143
R09034	Acyl-CoA + 1-Acylglycerophosphoinositol <=> CoA + 1-Phosphatidyl-D-myo-inositol	acyl-CoA:1-acyl-sn-glycero-3-phosphoinositol O-acyltransferase
R10951	ATP + 1-Phosphatidyl-D-myo-inositol <=> ADP + 1-Phosphatidyl-1D-myo-inositol 5-phosphate	ATP:1-phosphatidyl-1D-myo-inositol 5-phosphotransferase
R11680	1-Phosphatidyl-1D-myo-inositol 4-phosphate + H2O <=> 1-Phosphatidyl-D-myo-inositol + Orthophosphate	1-Phosphatidyl-1D-myo-inositol 4-phosphate + H2O <=> 1-Phosphatidyl-D-myo-inositol + Orthophosphate

Table of KEGG human pathways containing PI 13:0/20:3(8Z,11Z,14Z)

Pathway ID	Human Pathway	# of reactions
hsa04070	Phosphatidylinositol signaling system	7
hsa00562	Inositol phosphate metabolism	5
hsa00564	Glycerophospholipid metabolism	2
hsa00563	Glycosylphosphatidylinositol (GPI)-anchor biosynthesis	1