In-Silico Structure Database (LMISSD)
Common Name
PC(16:1(7Z)/20:2(7E,14Z)(5Ep,9Ke,11OH){8,12})
Systematic Name
1-(7Z-hexadecenoyl)-2-(5,6-epoxy-isoPE2)-sn-glycero-3-phosphocholine
LM ID
LMGP20019ARX
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
825.515602
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
POSBJMFXTLFYQQ-GZVBFJSTSA-N
InChi (Click to copy)
InChI=1S/C44H76NO11P/c1-6-8-10-12-14-15-16-17-18-19-20-22-24-28-43(48)52-34-36(35-54-57(50,51)53-31-30-45(3,4)5)55-44(49)29-25-27-41-42(56-41)32-38-37(39(46)33-40(38)47)26-23-21-13-11-9-7-2/h17-18,21,23,32,36-37,39,41-42,46H,6-16,19-20,22,24-31,33-35H2,1-5H3/b18-17-,23-21-,38-32+/t36-,37?,39?,41?,42?/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(CCCCC/C=C\CCCCCCCC)=O