In-Silico Structure Database (LMISSD)
Common Name
PI(15:0/22:6(4Z,7Z,10Z,13Z,17E,19Z)(16OH))
Systematic Name
1-pentadecanoyl-2-(16-HDoHE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AMR
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
884.505098
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
LFNDYGIJFFHAEY-HBIUDSGPSA-N
InChi (Click to copy)
InChI=1S/C46H77O14P/c1-3-5-7-9-10-11-12-16-19-22-25-29-33-39(48)57-35-38(36-58-61(55,56)60-46-44(53)42(51)41(50)43(52)45(46)54)59-40(49)34-30-26-23-20-17-14-13-15-18-21-24-28-32-37(47)31-27-8-6-4-2/h6,8,14-15,17-18,23-24,26-28,31,37-38,41-47,50-54H,3-5,7,9-13,16,19-22,25,29-30,32-36H2,1-2H3,(H,55,56)/b8-6-,17-14-,18-15-,26-23-,28-24-,31-27+/t37?,38-,41?,42-,43?,44?,45?,46-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\CC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCCCC)=O