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	LMGP20069AAG
Common Name	PG(10:0/13:2(9E,11E)(13Ke))
Systematic Name	1-decanoyl-2-(13-oxo-9E,11E-tridecedienoyl)-sn-glycero-3-phospho-(1'-sn- glycerol)
Synonyms	PG(23:2(Ke)); PG(10:0/13:2(Ke))
Exact Mass	606.3169 (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	C29H51O11P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoglycerols [GP2006]
PubChem Compound ID (CID)	-
InChIKey	RKBQORXTJJSEEK-NDEWHSNCSA-N
InChI	InChI=1S/C29H51O11P/c1-2-3-4-5-10-13-16-19-28(33)37-24-27(25-39-41(35,36)38-23-2 6(32)22-31)40-29(34)20-17-14-11-8-6-7-9-12-15-18-21-30/h9,12,15,18,21,26-27,31-3 2H,2-8,10-11,13-14,16-17,19-20,22-25H2,1H3,(H,35,36)/b12-9+,18-15+/t26-,27+/m0/s 1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCC/C=C/C=C/C=O)=O)COC(CCCCCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)