RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0184147
RefMet name	PI 19:1(9Z)/18:2(9Z,12Z)
Synonyms	PubChem Synonyms
Sum Composition	PI 19:19	View other entries in RefMet with this sum composition
Exact mass	874.557133 (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	C46H83O13P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	19276 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C46H83O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(47)56-36-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51) 45(46)53)58-40(48)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18-21,38,41-46,49-53H,3-11,13,15-17,22-37H2,1-2H3,(H,54,55 )/b14-12-,20-18-,21-19-/t38-,41-,42-,43+,44-,45-,46-/m1/s1
InChIKey	KHDHUQSKLIQNHH-MFVRAVHESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)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	Glycerophosphoinositols
Sub Class	PI (Phosphatidylinositols)
Distribution of PI 19:1(9Z)/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 PI 19:1(9Z)/18:2(9Z,12Z)
External Links
Pubchem CID	52927914
LIPID MAPS	LMGP06010461
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 19:1(9Z)/18:2(9Z,12Z)

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 19:1(9Z)/18:2(9Z,12Z)

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