In-Silico Structure Database (LMISSD)
Common Name
PI(12:0/22:6(4Z,7Z,10Z,13Z,16Z,18E)(20OH))
Systematic Name
1-dodecanoyl-2-(20-HDoHE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AE6
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
842.458148
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
LCXXKGXDUJPSDP-YWFIZKKBSA-N
InChi (Click to copy)
InChI=1S/C43H71O14P/c1-3-5-6-7-8-17-21-24-27-30-36(45)54-32-35(33-55-58(52,53)57-43-41(50)39(48)38(47)40(49)42(43)51)56-37(46)31-28-25-22-19-16-14-12-10-9-11-13-15-18-20-23-26-29-34(44)4-2/h9-10,13-16,20,22-23,25-26,29,34-35,38-44,47-51H,3-8,11-12,17-19,21,24,27-28,30-33H2,1-2H3,(H,52,53)/b10-9-,15-13-,16-14-,23-20-,25-22-,29-26+/t34?,35-,38?,39-,40?,41?,42?,43-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCC)=O