In-Silico Structure Database (LMISSD)
Common Name
PI(17:2(9Z,12Z)/20:1(13E))
Systematic Name
1-(9Z,12Z-heptadecadienoyl)-2-(13E-eicosenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06019A5B
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
874.557133
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]
String Representations
InChiKey (Click to copy)
MEXKBFBLZZBFBI-CNFQXOAISA-N
InChi (Click to copy)
InChI=1S/C46H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h10,12-13,15-16,18,38,41-46,49-53H,3-9,11,14,17,19-37H2,1-2H3,(H,54,55)/b12-10-,15-13+,18-16-/t38-,41?,42-,43?,44?,45?,46-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCC/C=C/CCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCC/C=C\C/C=C\CCCC)=O