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	LMGP20049AB3
Common Name	PS(10:0/9:0(9Ke))
Systematic Name	1-decanoyl-2-(9-oxo-nonanoyl)-sn-glycero-3-phosphoserine
Synonyms	PS(19:0(Ke)); PS(10:0/9:0(Ke))
Exact Mass	567.2809 (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	C25H46NO11P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoserines [GP2004]
PubChem Compound ID (CID)	-
InChIKey	SKQLZQOKFOKRAO-YADHBBJMSA-N
InChI	InChI=1S/C25H46NO11P/c1-2-3-4-5-6-9-12-15-23(28)34-18-21(19-35-38(32,33)36-20-22 (26)25(30)31)37-24(29)16-13-10-7-8-11-14-17-27/h17,21-22H,2-16,18-20,26H2,1H3,(H ,30,31)(H,32,33)/t21-,22+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCC=O)=O)COC(CCCCCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)