RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0133449
RefMet name	LPI 20:4(5Z,8Z,11Z,14Z)/0:0
Synonyms	PubChem Synonyms
Sum Composition	LPI 20:4	View other entries in RefMet with this sum composition
Exact mass	634.2754 (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	C29H47O13P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	19973 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C29H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)39-20-22(30)21-40-42(37,38)41-29-27(35)25(33)24(32)26(3 4)28(29)36/h6-7,9-10,12-13,15-16,22,24-30,32-36H,2-5,8,11,14,17-21H2,1H3,(H,37,38)/b7-6-,10-9-,13-12-,16-15-/t22-,24-,25-,26+,27-, 28-,29-/m1/s1
InChIKey	LXUGKKVCSTYZFK-HYNUQJCBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Glycerophospholipids
Main Class	Glycerophosphoinositols
Sub Class	LPI (Lysophosphatidylinositols)
Distribution of LPI 20:4(5Z,8Z,11Z,14Z)/0:0 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 LPI 20:4(5Z,8Z,11Z,14Z)/0:0
External Links
Pubchem CID	42607497
LIPID MAPS	LMGP06050006
ChEBI ID	83053
KEGG ID	C03819
HMDB ID	HMDB0061690
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 LPI 20:4(5Z,8Z,11Z,14Z)/0:0

Rxn ID	KEGG Reaction	Enzyme
R09034	Acyl-CoA + 1-Acylglycerophosphoinositol <=> CoA + 1-Phosphatidyl-D-myo-inositol	acyl-CoA:1-acyl-sn-glycero-3-phosphoinositol O-acyltransferase

Table of KEGG human pathways containing LPI 20:4(5Z,8Z,11Z,14Z)/0:0

Pathway ID	Human Pathway	# of reactions
hsa00564	Glycerophospholipid metabolism	1