In-Silico Structure Database (LMISSD)
Common Name
PI(13:0/9:0(9Ke))
Systematic Name
1-tridecanoyl-2-(9-oxo-nonanoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20059AHR
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
684.348598
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
DMSOLIUHQGIUDT-KQCPWQDWSA-N
InChi (Click to copy)
InChI=1S/C31H57O14P/c1-2-3-4-5-6-7-8-9-12-15-18-24(33)42-21-23(44-25(34)19-16-13-10-11-14-17-20-32)22-43-46(40,41)45-31-29(38)27(36)26(35)28(37)30(31)39/h20,23,26-31,35-39H,2-19,21-22H2,1H3,(H,40,41)/t23-,26?,27-,28?,29?,30?,31-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCC=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCC)=O