In-Silico Structure Database (LMISSD)
Common Name
PC(15:1(9Z)/20:2(7E,14Z)(5Ep,9Ke,11OH){8,12})
Systematic Name
1-(9Z-pentadecenoyl)-2-(5,6-epoxy-isoPE2)-sn-glycero-3-phosphocholine
LM ID
LMGP20019AN5
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
811.499952
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
KUERGSZDSKTAGL-QKDMEEAMSA-N
InChi (Click to copy)
InChI=1S/C43H74NO11P/c1-6-8-10-12-14-15-16-17-18-19-21-23-27-42(47)51-33-35(34-53-56(49,50)52-30-29-44(3,4)5)54-43(48)28-24-26-40-41(55-40)31-37-36(38(45)32-39(37)46)25-22-20-13-11-9-7-2/h14-15,20,22,31,35-36,38,40-41,45H,6-13,16-19,21,23-30,32-34H2,1-5H3/b15-14-,22-20-,37-31+/t35-,36?,38?,40?,41?/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC1OC1/C=C1/C(=O)CC(O)C/1C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCCC)=O