In-Silico Structure Database (LMISSD)
Common Name
PI(P-18:1(9Z)/8:1(6E)(5OH,8OH,8Ke))
Systematic Name
1-(1Z,9Z-octadecadienyl)-2-(5-hydroxy-7-carboxy-6E-heptenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059FSI
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
752.374813
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
MMEZUUZJGSDMJC-WOKLKISWSA-N
InChi (Click to copy)
InChI=1S/C35H61O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-47-24-27(49-29(39)20-18-19-26(36)21-22-28(37)38)25-48-51(45,46)50-35-33(43)31(41)30(40)32(42)34(35)44/h9-10,17,21-23,26-27,30-36,40-44H,2-8,11-16,18-20,24-25H2,1H3,(H,37,38)(H,45,46)/b10-9-,22-21+,23-17-/t26?,27-,30?,31-,32?,33?,34?,35-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCC(O)/C=C/C(=O)O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)CO/C=C\CCCCCC/C=C\CCCCCCCC