In-Silico Structure Database (LMISSD)

Common Name
PG(18:0/4:1(3E))
Systematic Name
1-octadecanoyl-2-3E-butenoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP20069A14
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
580.337638
Formula
C28H53O10P
Predict MS/MS spectrum (Neg. Mode)
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoglycerols [GP2006]

String Representations

InChiKey (Click to copy)
JJXWJHLLKAXIKX-IZZNHLLZSA-N
InChi (Click to copy)
InChI=1S/C28H53O10P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27(31)35-23-26(38-28(32)19-4-2)24-37-39(33,34)36-22-25(30)21-29/h4,25-26,29-30H,2-3,5-24H2,1H3,(H,33,34)/t25-,26+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CC=C)=O)COC(CCCCCCCCCCCCCCCCC)=O)(=O)O

References

Other Databases