In-Silico Structure Database (LMISSD)
Common Name
PE(10:0/18:2(9Z,15Z)(12OH[S]))
Systematic Name
1-decanoyl-2-(12S-HODE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AAT
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)
AYJAVQROZOZLFP-XWCJZHGSSA-N
InChi (Click to copy)
InChI=1S/C33H62NO9P/c1-3-5-7-9-12-16-20-24-32(36)40-28-31(29-42-44(38,39)41-27-26-34)43-33(37)25-21-17-14-11-10-13-15-19-23-30(35)22-18-8-6-4-2/h6,8,15,19,30-31,35H,3-5,7,9-14,16-18,20-29,34H2,1-2H3,(H,38,39)/b8-6-,19-15-/t30-,31+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\C[C@@H](O)CC/C=C\CC)=O)COC(CCCCCCCCC)=O