In-Silico Structure Database (LMISSD)
Common Name
PC(16:1(7Z)/20:3(7E,10Z,14Z)(5Ep,9Ke){8,12})
Systematic Name
1-(7Z-hexadecenoyl)-2-(5,6-epoxycyclopentenone)-sn-glycero-3-phosphocholine
LM ID
LMGP20019ARY
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
807.505037
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
CTYCBSUJJRWZTR-ZKYXSZPOSA-N
InChi (Click to copy)
InChI=1S/C44H74NO10P/c1-6-8-10-12-14-15-16-17-18-19-20-22-24-28-43(47)51-35-38(36-53-56(49,50)52-33-32-45(3,4)5)54-44(48)29-25-27-41-42(55-41)34-39-37(30-31-40(39)46)26-23-21-13-11-9-7-2/h17-18,21,23,30-31,34,37-38,41-42H,6-16,19-20,22,24-29,32-33,35-36H2,1-5H3/b18-17-,23-21-,39-34+/t37?,38-,41?,42?/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(CCCCC/C=C\CCCCCCCC)=O