In-Silico Structure Database (LMISSD)
Common Name
PI(O-22:1(9Z)/18:2(10E,12Z)(9OH[R]))
Systematic Name
1-(9Z-docosenyl)-2-(9R-HODE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FDS
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
918.619733
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
DLZAOJNCEKWFOG-JDFAZAJXSA-N
InChi (Click to copy)
InChI=1S/C49H91O13P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-30-34-38-59-39-42(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)37-33-29-26-28-32-36-41(50)35-31-27-24-10-8-6-4-2/h18-19,24,27,31,35,41-42,44-50,52-56H,3-17,20-23,25-26,28-30,32-34,36-40H2,1-2H3,(H,57,58)/b19-18-,27-24-,35-31+/t41-,42+,44?,45+,46?,47?,48?,49+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC[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)COCCCCCCCC/C=C\CCCCCCCCCCCC