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	LMGP20069ABS
Common Name	PG(10:0/6:1(4E)(6Ke))
Systematic Name	1-decanoyl-2-(6-oxo-4E-hexenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(16:1(Ke)); PG(10:0/6:1(Ke))
Exact Mass	510.2230 (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	C22H39O11P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoglycerols [GP2006]
PubChem Compound ID (CID)	-
InChIKey	IMQVUIQBADEQQE-RHYMJRRZSA-N
InChI	InChI=1S/C22H39O11P/c1-2-3-4-5-6-7-9-12-21(26)30-17-20(33-22(27)13-10-8-11-14-23 )18-32-34(28,29)31-16-19(25)15-24/h8,11,14,19-20,24-25H,2-7,9-10,12-13,15-18H2,1 H3,(H,28,29)/b11-8+/t19-,20+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CC/C=C/C=O)=O)COC(CCCCCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)