In-Silico Structure Database (LMISSD)
Common Name
PI(15:0/20:4(5Z,9E,11Z,14Z)(8OH[S]))
Systematic Name
1-pentadecanoyl-2-(8S-HETE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AMK
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
860.505098
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
UTVVJFYFZLYIFO-UZSIOPKASA-N
InChi (Click to copy)
InChI=1S/C44H77O14P/c1-3-5-7-9-11-13-15-16-18-20-22-27-31-37(46)55-33-36(34-56-59(53,54)58-44-42(51)40(49)39(48)41(50)43(44)52)57-38(47)32-28-24-23-26-30-35(45)29-25-21-19-17-14-12-10-8-6-4-2/h12,14,19,21,23,25-26,29,35-36,39-45,48-52H,3-11,13,15-18,20,22,24,27-28,30-34H2,1-2H3,(H,53,54)/b14-12-,21-19-,26-23-,29-25+/t35-,36-,39?,40-,41?,42?,43?,44-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\C[C@H](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(CCCCCCCCCCCCCC)=O