In-Silico Structure Database (LMISSD)
Common Name
PI(12:0/22:6(4Z,6E,10Z,13Z,16Z,19Z)(8OH))
Systematic Name
1-dodecanoyl-2-(8-HDoHE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AE3
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)
AARSXYYNRUCFRE-APPBBXKGSA-N
InChi (Click to copy)
InChI=1S/C43H71O14P/c1-3-5-7-9-11-13-14-15-17-18-20-24-28-34(44)29-25-22-23-27-31-37(46)56-35(32-54-36(45)30-26-21-19-16-12-10-8-6-4-2)33-55-58(52,53)57-43-41(50)39(48)38(47)40(49)42(43)51/h5,7,11,13,15,17,20,22-25,29,34-35,38-44,47-51H,3-4,6,8-10,12,14,16,18-19,21,26-28,30-33H2,1-2H3,(H,52,53)/b7-5-,13-11-,17-15-,23-22-,24-20-,29-25+/t34?,35-,38?,39-,40?,41?,42?,43-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CC/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCC)=O