In-Silico Structure Database (LMISSD)
Common Name
PI(29:0/7:1(5E)(4Ke,7Ke))
Systematic Name
1-nonacosanoyl-2-(4,7-dioxo-5E-heptenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059D3T
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
892.531313
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
FSUBWKFJYXEAMI-CHYRRAPISA-N
InChi (Click to copy)
InChI=1S/C45H81O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30-38(48)57-34-37(59-39(49)32-31-36(47)29-28-33-46)35-58-61(55,56)60-45-43(53)41(51)40(50)42(52)44(45)54/h28-29,33,37,40-45,50-54H,2-27,30-32,34-35H2,1H3,(H,55,56)/b29-28+/t37-,40?,41-,42?,43?,44?,45-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC(=O)/C=C/C=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O