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	LMGP20049B06
Common Name	PS(18:4(9E,11E,13E,15E)/2:0)
Systematic Name	1-(9E,11E,13E,15E-octadecatetraenoyl)-2-acetyl-sn-glycero-3-phosphoserine
Synonyms	PS(20:4); PS(18:4/2:0)
Exact Mass	559.2546 (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	C26H42NO10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoserines [GP2004]
PubChem Compound ID (CID)	-
InChIKey	KNHJRSJURQRZFZ-XUADKPAFSA-N
InChI	InChI=1S/C26H42NO10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)34-19-23( 37-22(2)28)20-35-38(32,33)36-21-24(27)26(30)31/h4-11,23-24H,3,12-21,27H2,1-2H3,( H,30,31)(H,32,33)/b5-4+,7-6+,9-8+,11-10+/t23-,24+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(C)=O)COC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O)( =O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)