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	LMGP20069AAA
Common Name	PG(10:0/11:1(9E)(11Ke))
Systematic Name	1-decanoyl-2-(11-Oxo-9E-undecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(21:1(Ke)); PG(10:0/11:1(Ke))
Exact Mass	580.3013 (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	C27H49O11P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoglycerols [GP2006]
PubChem Compound ID (CID)	-
InChIKey	RTJXXNMZRXMVGL-GUYDGBRCSA-N
InChI	InChI=1S/C27H49O11P/c1-2-3-4-5-8-11-14-17-26(31)35-22-25(23-37-39(33,34)36-21-24 (30)20-29)38-27(32)18-15-12-9-6-7-10-13-16-19-28/h13,16,19,24-25,29-30H,2-12,14- 15,17-18,20-23H2,1H3,(H,33,34)/b16-13+/t24-,25+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCC/C=C/C=O)=O)COC(CCCCCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)