In-Silico Structure Database (LMISSD)
Common Name
PC(16:0/20:2(5Z,13E)(9OH[S],11Ke,15OH[S]){8a,12b})
Systematic Name
1-hexadecanoyl-2-PGD2-sn-glycero-3-phosphocholine
LM ID
LMGP20019AP0
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
829.546902
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
UTIBCNNUEJXFTD-PQFVDBKPSA-N
InChi (Click to copy)
InChI=1S/C44H80NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-24-28-43(49)53-35-38(36-55-57(51,52)54-33-32-45(3,4)5)56-44(50)29-25-21-20-23-27-39-40(42(48)34-41(39)47)31-30-37(46)26-22-9-7-2/h20,23,30-31,37-41,46-47H,6-19,21-22,24-29,32-36H2,1-5H3/b23-20-,31-30+/t37-,38+,39+,40+,41-/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)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)COC(CCCCCCCCCCCCCCC)=O