In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP20069EW2
Common Name	PG(O-18:1(11Z)/2:0)
Systematic Name	1-(11Z-octadecenyl)-2-acetyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(O-20:1); PG(O-18:1/2:0)
Exact Mass	538.3271 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C26H51O9P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoglycerols [GP2006]
PubChem Compound ID (CID)	-
InChIKey	XPPWBNGTLSRKNI-SBYOKCNRSA-N
InChI	InChI=1S/C26H51O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32-22-26(35-24 (2)28)23-34-36(30,31)33-21-25(29)20-27/h8-9,25-27,29H,3-7,10-23H2,1-2H3,(H,30,31 )/b9-8-/t25-,26+/m0/s1
SMILES	[C@]([H])(OC(C)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COCCCCCCCCCC/C=C\CCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)