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	LMGP20049ABZ
Common Name	PS(10:0/8:1(6E)(5Ke,8Ke))
Systematic Name	1-decanoyl-2-(5,8-dioxo-6E-octenoyl)-sn-glycero-3-phosphoserine
Synonyms	PS(18:1(Ke2)); PS(10:0/8:1(Ke2))
Exact Mass	565.2288 (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	C24H40NO12P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoserines [GP2004]
PubChem Compound ID (CID)	-
InChIKey	BIUONBOKZUWDGO-ZIKFUQRDSA-N
InChI	InChI=1S/C24H40NO12P/c1-2-3-4-5-6-7-8-13-22(28)34-16-20(17-35-38(32,33)36-18-21( 25)24(30)31)37-23(29)14-9-11-19(27)12-10-15-26/h10,12,15,20-21H,2-9,11,13-14,16- 18,25H2,1H3,(H,30,31)(H,32,33)/b12-10+/t20-,21+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCC(=O)/C=C/C=O)=O)COC(CCCCCCCCC)=O)(=O )O
MS Spectra	-
Status	Active (generated by computational methods)