In-Silico Structure Database (LMISSD)
Common Name
PI(20:0/20:4(5Z,7E,11Z,14Z)(9OH[S]))
Systematic Name
1-eicosanoyl-2-(9S-HETE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059B44
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
930.583348
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
KAUNQPGLVBQHBQ-QGIXFLLSSA-N
InChi (Click to copy)
InChI=1S/C49H87O14P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-28-32-36-42(51)60-38-41(39-61-64(58,59)63-49-47(56)45(54)44(53)46(55)48(49)57)62-43(52)37-33-29-25-27-31-35-40(50)34-30-26-23-21-12-10-8-6-4-2/h12,21,25-27,30-31,35,40-41,44-50,53-57H,3-11,13-20,22-24,28-29,32-34,36-39H2,1-2H3,(H,58,59)/b21-12-,27-25-,30-26-,35-31+/t40-,41+,44?,45+,46?,47?,48?,49+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\C=C\[C@@H](O)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(CCCCCCCCCCCCCCCCCCC)=O