In-Silico Structure Database (LMISSD)
Common Name
PC(16:0/18:2(10E,12Z)(9OH[S]))
Systematic Name
1-hexadecanoyl-2-(9S-HODE)-sn-glycero-3-phosphocholine
LM ID
LMGP20019APP
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
773.557072
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
XMCSXNVMJOFGAP-YOKVELFUSA-N
InChi (Click to copy)
InChI=1S/C42H80NO9P/c1-6-8-10-12-14-15-16-17-18-19-21-25-29-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43(3,4)5)52-42(46)34-30-26-22-24-28-32-39(44)31-27-23-20-13-11-9-7-2/h20,23,27,31,39-40,44H,6-19,21-22,24-26,28-30,32-38H2,1-5H3/b23-20-,31-27+/t39-,40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC[C@H](O)/C=C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCC)=O