In-Silico Structure Database (LMISSD)
Common Name
PS(15:0/9:2(5E,7E)(4Ke,9Ke))
Systematic Name
1-pentadecanoyl-2-(4,9-dioxo-5E,7E-nonadienoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP20049ANH
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
647.307067
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoserines [GP2004]
String Representations
InChiKey (Click to copy)
XXAIUQHUNZTBHY-WSMCHQDXSA-N
InChi (Click to copy)
InChI=1S/C30H50NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-28(34)40-22-26(23-41-44(38,39)42-24-27(31)30(36)37)43-29(35)20-19-25(33)17-14-13-16-21-32/h13-14,16-17,21,26-27H,2-12,15,18-20,22-24,31H2,1H3,(H,36,37)(H,38,39)/b16-13+,17-14+/t26-,27+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCC(=O)/C=C/C=C/C=O)=O)COC(CCCCCCCCCCCCCC)=O)(=O)O