In-Silico Structure Database (LMISSD)
Common Name
PC(14:0/20:3(7E,10Z,14Z)(5Ep,9Ke){8,12})
Systematic Name
1-tetradecanoyl-2-(5,6-epoxycyclopentenone)-sn-glycero-3-phosphocholine
LM ID
LMGP20019AII
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
781.489387
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
GWHHKVGYRVALTN-JSRAAHBDSA-N
InChi (Click to copy)
InChI=1S/C42H72NO10P/c1-6-8-10-12-14-15-16-17-18-20-22-26-41(45)49-33-36(34-51-54(47,48)50-31-30-43(3,4)5)52-42(46)27-23-25-39-40(53-39)32-37-35(28-29-38(37)44)24-21-19-13-11-9-7-2/h19,21,28-29,32,35-36,39-40H,6-18,20,22-27,30-31,33-34H2,1-5H3/b21-19-,37-32+/t35?,36-,39?,40?/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC1OC1/C=C1/C(=O)C=CC/1C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCC)=O