In-Silico Structure Database (LMISSD)
Common Name
PI(P-22:0/20:2(5Z,13E)(11OH[R],9Ke,15OH[S]){8a,12b})
Systematic Name
1-(1Z-docosenyl)-2-PGE2-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FYV
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
974.609563
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
QGYLLCXZWMTJKU-JIGZSSOSSA-N
InChi (Click to copy)
InChI=1S/C51H91O15P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-29-35-63-37-40(38-64-67(61,62)66-51-49(59)47(57)46(56)48(58)50(51)60)65-45(55)32-28-24-23-27-31-41-42(44(54)36-43(41)53)34-33-39(52)30-26-6-4-2/h23,27,29,33-35,39-42,44,46-52,54,56-60H,3-22,24-26,28,30-32,36-38H2,1-2H3,(H,61,62)/b27-23-,34-33+,35-29-/t39-,40+,41+,42+,44+,46?,47+,48?,49?,50?,51+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)CO/C=C\CCCCCCCCCCCCCCCCCCCC