In-Silico Structure Database (LMISSD)
Common Name
PA(13:0/22:6(4Z,7Z,9E,13Z,16Z,19Z)(11OH))
Systematic Name
1-tridecanoyl-2-(11-HDoHE)-sn-glycero-3-phosphate
LM ID
LMGP20079AG6
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
694.420973
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphates [GP2007]
String Representations
InChiKey (Click to copy)
VGYYICIEXVQTHZ-FIEPIECPSA-N
InChi (Click to copy)
InChI=1S/C38H63O9P/c1-3-5-7-9-11-13-15-19-23-27-31-37(40)45-33-36(34-46-48(42,43)44)47-38(41)32-28-24-20-16-18-22-26-30-35(39)29-25-21-17-14-12-10-8-6-4-2/h6,8,12,14,18,20-22,24-26,30,35-36,39H,3-5,7,9-11,13,15-17,19,23,27-29,31-34H2,1-2H3,(H2,42,43,44)/b8-6-,14-12-,22-18-,24-20-,25-21-,30-26+/t35?,36-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CC/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCC)=O