In-Silico Structure Database (LMISSD)
Common Name
PI(13:0/20:4(5Z,9E,11Z,14Z)(8Ke))
Systematic Name
1-tridecanoyl-2-(8-Oxo-ETE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AGV
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
830.458148
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
OVJULUDKZZHMBU-QKOCATEQSA-N
InChi (Click to copy)
InChI=1S/C42H71O14P/c1-3-5-7-9-11-13-15-17-19-23-27-33(43)28-24-21-22-26-30-36(45)55-34(31-53-35(44)29-25-20-18-16-14-12-10-8-6-4-2)32-54-57(51,52)56-42-40(49)38(47)37(46)39(48)41(42)50/h11,13,17,19,21,23-24,27,34,37-42,46-50H,3-10,12,14-16,18,20,22,25-26,28-32H2,1-2H3,(H,51,52)/b13-11-,19-17-,24-21-,27-23+/t34-,37?,38-,39?,40?,41?,42-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\CC(=O)/C=C/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCC)=O