In-Silico Structure Database (LMISSD)
Common Name
PI(P-20:0/22:6(4Z,7Z,10Z,13Z,17E,19Z)(16OH))
Systematic Name
1-(1Z-eicosenyl)-2-(16-HDoHE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FTR
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
938.588433
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
CTZBJGHYPVFPSM-UHJQAJAESA-N
InChi (Click to copy)
InChI=1S/C51H87O13P/c1-3-5-7-9-10-11-12-13-14-15-16-17-20-23-26-29-32-36-40-61-41-44(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)39-35-31-28-25-22-19-18-21-24-27-30-34-38-43(52)37-33-8-6-4-2/h6,8,19,21-22,24,28,30-31,33-34,36-37,40,43-44,46-52,54-58H,3-5,7,9-18,20,23,25-27,29,32,35,38-39,41-42H2,1-2H3,(H,59,60)/b8-6-,22-19-,24-21-,31-28-,34-30-,37-33+,40-36-/t43?,44-,46?,47-,48?,49?,50?,51-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\CC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)CO/C=C\CCCCCCCCCCCCCCCCCC