In-Silico Structure Database (LMISSD)
Common Name
PI(P-22:0/20:2(7E,14Z)(5Ep,9Ke,11OH){8,12})
Systematic Name
1-(1Z-docosenyl)-2-(5,6-epoxy-isoPE2)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FYX
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
972.593913
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
XPVCMARXCKLMRV-JZUVIFLUSA-N
InChi (Click to copy)
InChI=1S/C51H89O15P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-33-62-36-38(37-63-67(60,61)66-51-49(58)47(56)46(55)48(57)50(51)59)64-45(54)32-29-31-43-44(65-43)34-40-39(41(52)35-42(40)53)30-27-25-10-8-6-4-2/h25,27-28,33-34,38-39,41,43-44,46-52,55-59H,3-24,26,29-32,35-37H2,1-2H3,(H,60,61)/b27-25-,33-28-,40-34+/t38-,39?,41?,43?,44?,46?,47-,48?,49?,50?,51-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCC1OC1/C=C1/C(=O)CC(O)C/1C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)CO/C=C\CCCCCCCCCCCCCCCCCCCC