In-Silico Structure Database (LMISSD)
Common Name
PI(P-20:0/18:2(10E,12Z)(9OH[S]))
Systematic Name
1-(1Z-eicosenyl)-2-(9S-HODE)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FSX
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
890.588433
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
SCAMBOPPGHVYNQ-ASJYENBOSA-N
InChi (Click to copy)
InChI=1S/C47H87O13P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-28-32-36-57-37-40(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)35-31-27-24-26-30-34-39(48)33-29-25-22-10-8-6-4-2/h22,25,29,32-33,36,39-40,42-48,50-54H,3-21,23-24,26-28,30-31,34-35,37-38H2,1-2H3,(H,55,56)/b25-22-,33-29+,36-32-/t39-,40-,42?,43-,44?,45?,46?,47-/m1/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)CO/C=C\CCCCCCCCCCCCCCCCCC