In-Silico Structure Database (LMISSD)
Common Name
PI(13:0/20:4(5Z,8Z,12E,14Z)(11OH[S]))
Systematic Name
1-tridecanoyl-2-(11S-HETE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AGU
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
832.473798
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
FFTDLXCSLIIKCE-PZHBWQOVSA-N
InChi (Click to copy)
InChI=1S/C42H73O14P/c1-3-5-7-9-11-12-13-17-21-25-29-35(44)53-31-34(32-54-57(51,52)56-42-40(49)38(47)37(46)39(48)41(42)50)55-36(45)30-26-22-18-14-16-20-24-28-33(43)27-23-19-15-10-8-6-4-2/h14-15,18-20,23-24,27,33-34,37-43,46-50H,3-13,16-17,21-22,25-26,28-32H2,1-2H3,(H,51,52)/b18-14-,19-15-,24-20-,27-23+/t33-,34-,37?,38-,39?,40?,41?,42-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\C/C=C\C[C@H](O)/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