In-Silico Structure Database (LMISSD)
Common Name
PC(10:0/13:2(9E,11E)(13Ke))
Systematic Name
1-decanoyl-2-(13-oxo-9E,11E-tridecedienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP20019AAG
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
617.369272
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
CUYORRBMLNSPCK-HFUSBKFBSA-N
InChi (Click to copy)
InChI=1S/C31H56NO9P/c1-5-6-7-8-13-16-19-22-30(34)38-27-29(28-40-42(36,37)39-26-24-32(2,3)4)41-31(35)23-20-17-14-11-9-10-12-15-18-21-25-33/h12,15,18,21,25,29H,5-11,13-14,16-17,19-20,22-24,26-28H2,1-4H3/b15-12+,21-18+/t29-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C/C=C/C=O)=O)COC(CCCCCCCCC)=O