In-Silico Structure Database (LMISSD)
Common Name
PI(10:0/20:4(5Z,8Z,10E,14Z)(12OH[S]))
Systematic Name
1-decanoyl-2-(12S-HETE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AA2
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
790.426848
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
KIKOOOHVCMGIPE-SPLRILJWSA-N
InChi (Click to copy)
InChI=1S/C39H67O14P/c1-3-5-7-9-13-18-22-26-32(41)50-28-31(29-51-54(48,49)53-39-37(46)35(44)34(43)36(45)38(39)47)52-33(42)27-23-19-15-12-11-14-17-21-25-30(40)24-20-16-10-8-6-4-2/h12,14-17,20-21,25,30-31,34-40,43-47H,3-11,13,18-19,22-24,26-29H2,1-2H3,(H,48,49)/b15-12-,17-14-,20-16-,25-21+/t30-,31+,34?,35+,36?,37?,38?,39+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCC)=O