In-Silico Structure Database (LMISSD)
Common Name
PE(10:0/18:2(9Z,12Z)(8OH[R]))
Systematic Name
1-decanoyl-2-(8R-HODE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AAQ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
647.416222
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
AOOGHQGPCBLMHW-KNIWDMFWSA-N
InChi (Click to copy)
InChI=1S/C33H62NO9P/c1-3-5-7-9-11-13-14-18-22-30(35)23-19-16-17-21-25-33(37)43-31(29-42-44(38,39)41-27-26-34)28-40-32(36)24-20-15-12-10-8-6-4-2/h11,13,18,22,30-31,35H,3-10,12,14-17,19-21,23-29,34H2,1-2H3,(H,38,39)/b13-11-,22-18-/t30-,31+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCC[C@@H](O)/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCC)=O