In-Silico Structure Database (LMISSD)
Common Name
PI(18:1(13Z)/22:6(4Z,7Z,10Z,13Z,17E,19Z)(16OH))
Systematic Name
1-(13Z-octadecenoyl)-2-(16-HDoHE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059A7J
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
924.536398
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
OEVGCKCAYGWQSY-RBLAUSJRSA-N
InChi (Click to copy)
InChI=1S/C49H81O14P/c1-3-5-7-9-10-11-12-13-14-15-19-22-25-28-32-36-42(51)60-38-41(39-61-64(58,59)63-49-47(56)45(54)44(53)46(55)48(49)57)62-43(52)37-33-29-26-23-20-17-16-18-21-24-27-31-35-40(50)34-30-8-6-4-2/h6,8-10,17-18,20-21,26-27,29-31,34,40-41,44-50,53-57H,3-5,7,11-16,19,22-25,28,32-33,35-39H2,1-2H3,(H,58,59)/b8-6-,10-9-,20-17-,21-18-,29-26-,31-27-,34-30+/t40?,41-,44?,45-,46?,47?,48?,49-/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(CCCCCCCCCCC/C=C\CCCC)=O