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	LMGP20049ABW
Common Name	PS(10:0/7:1(5E)(4OH,7OH,7Ke))
Systematic Name	1-decanoyl-2-(4-hydroxy-6-carboxy-5E-hexenoyl)-sn-glycero-3-phosphoserine
Synonyms	PS(17:1(OH2,Ke)); PS(10:0/7:1(OH2,Ke))
Exact Mass	569.2237 (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	C23H40NO13P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoserines [GP2004]
PubChem Compound ID (CID)	-
InChIKey	YPLMOYDSLSYHRT-OWYDGAKZSA-N
InChI	InChI=1S/C23H40NO13P/c1-2-3-4-5-6-7-8-9-21(28)34-14-18(15-35-38(32,33)36-16-19(2 4)23(30)31)37-22(29)13-11-17(25)10-12-20(26)27/h10,12,17-19,25H,2-9,11,13-16,24H 2,1H3,(H,26,27)(H,30,31)(H,32,33)/b12-10+/t17?,18-,19+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCC(O)/C=C/C(=O)O)=O)COC(CCCCCCCCC)=O)(= O)O
MS Spectra	-
Status	Active (generated by computational methods)