In-Silico Structure Database (LMISSD)
Common Name
PS(P-16:1(11Z)/20:2(5Z,13E)(9OH[S],11Ke,15OH[S]){8a,12b})
Systematic Name
1-(1Z,11Z-hexadecadienyl)-2-PGD2-sn-glycero-3-phosphoserine
LM ID
LMGP20049FJS
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
813.479217
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoserines [GP2004]
String Representations
InChiKey (Click to copy)
UEYZGBOCYMMEEP-ZZYGGZGSSA-N
InChi (Click to copy)
InChI=1S/C42H72NO12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-19-23-29-52-31-35(32-53-56(50,51)54-33-38(43)42(48)49)55-41(47)26-22-18-17-21-25-36-37(40(46)30-39(36)45)28-27-34(44)24-20-6-4-2/h8-9,17,21,23,27-29,34-39,44-45H,3-7,10-16,18-20,22,24-26,30-33,43H2,1-2H3,(H,48,49)(H,50,51)/b9-8-,21-17-,28-27+,29-23-/t34-,35+,36+,37+,38-,39-/m0/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)=O)CO/C=C\CCCCCCCC/C=C\CCCC)(=O)O