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	LMGP20049AFK
Common Name	PS(12:0/6:1(4E)(6Ke))
Systematic Name	1-dodecanoyl-2-(6-oxo-4E-hexenoyl)-sn-glycero-3-phosphoserine
Synonyms	PS(18:1(Ke)); PS(12:0/6:1(Ke))
Exact Mass	551.2496 (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	C24H42NO11P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoserines [GP2004]
PubChem Compound ID (CID)	-
InChIKey	GFZJVLOISSEBMK-ULBVCLQBSA-N
InChI	InChI=1S/C24H42NO11P/c1-2-3-4-5-6-7-8-9-11-14-22(27)33-17-20(36-23(28)15-12-10-1 3-16-26)18-34-37(31,32)35-19-21(25)24(29)30/h10,13,16,20-21H,2-9,11-12,14-15,17- 19,25H2,1H3,(H,29,30)(H,31,32)/b13-10+/t20-,21+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CC/C=C/C=O)=O)COC(CCCCCCCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)