In-Silico Structure Database (LMISSD)
Common Name
PI(10:0/20:2(5Z,13E)(9OH[S],11Ke,15OH[S]){8a,12b})
Systematic Name
1-decanoyl-2-PGD2-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AAW
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
822.416678
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
RNPMZHVXRZRDII-LOXNOANXSA-N
InChi (Click to copy)
InChI=1S/C39H67O16P/c1-3-5-7-8-9-10-15-19-32(43)52-24-27(25-53-56(50,51)55-39-37(48)35(46)34(45)36(47)38(39)49)54-33(44)20-16-12-11-14-18-28-29(31(42)23-30(28)41)22-21-26(40)17-13-6-4-2/h11,14,21-22,26-30,34-41,45-49H,3-10,12-13,15-20,23-25H2,1-2H3,(H,50,51)/b14-11-,22-21+/t26-,27+,28+,29+,30-,34?,35+,36?,37?,38?,39+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\C[C@H]1[C@@H](O)CC(=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)COC(CCCCCCCCC)=O