In-Silico Structure Database (LMISSD)
Common Name
PI(17:1(9Z)/7:1(5E)(4OH,7OH,7Ke))
Systematic Name
1-(9Z-heptadecenoyl)-2-(4-hydroxy-6-carboxy-5E-hexenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AYK
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
740.338428
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
FUEGKFRCMUHUQU-KMTBZBSJSA-N
InChi (Click to copy)
InChI=1S/C33H57O16P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(37)46-21-24(48-27(38)20-18-23(34)17-19-25(35)36)22-47-50(44,45)49-33-31(42)29(40)28(39)30(41)32(33)43/h8-9,17,19,23-24,28-34,39-43H,2-7,10-16,18,20-22H2,1H3,(H,35,36)(H,44,45)/b9-8-,19-17+/t23?,24-,28?,29-,30?,31?,32?,33-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC(O)/C=C/C(=O)O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCC/C=C\CCCCCCC)=O