In-Silico Structure Database (LMISSD)
Common Name
PI(20:1(13E)/7:1(5E)(4OH,7Ke))
Systematic Name
1-(13E-eicosenoyl)-2-(4-hydroxy-7-oxo-5E-heptenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059CBN
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
766.390463
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
BTNNSOSSIJEGRC-FHPZQQEOSA-N
InChi (Click to copy)
InChI=1S/C36H63O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(39)48-25-28(50-30(40)23-22-27(38)20-19-24-37)26-49-52(46,47)51-36-34(44)32(42)31(41)33(43)35(36)45/h7-8,19-20,24,27-28,31-36,38,41-45H,2-6,9-18,21-23,25-26H2,1H3,(H,46,47)/b8-7+,20-19+/t27?,28-,31?,32-,33?,34?,35?,36-/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(CCCCCCCCCCC/C=C/CCCCCC)=O