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	LMGP20049AFD
Common Name	PS(12:0/4:0(4Ke))
Systematic Name	1-dodecanoyl-2-(4-oxobutyryl)-sn-glycero-3-phosphoserine
Synonyms	PS(16:0(Ke)); PS(12:0/4:0(Ke))
Exact Mass	525.2339 (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	C22H40NO11P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoserines [GP2004]
PubChem Compound ID (CID)	-
InChIKey	XUNVABLTKRSTJI-MOPGFXCFSA-N
InChI	InChI=1S/C22H40NO11P/c1-2-3-4-5-6-7-8-9-10-12-20(25)31-15-18(34-21(26)13-11-14-2 4)16-32-35(29,30)33-17-19(23)22(27)28/h14,18-19H,2-13,15-17,23H2,1H3,(H,27,28)(H ,29,30)/t18-,19+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCC=O)=O)COC(CCCCCCCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)