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	LMGP20049FKK
Common Name	PS(P-16:1(11Z)/4:1(3E))
Systematic Name	1-(1Z,11Z-hexadecadienyl)-2-3E-butenoyl-sn-glycero-3-phosphoserine
Synonyms	PS(P-20:2); PS(P-16:1/4:1)
Exact Mass	547.2910 (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	C26H46NO9P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoserines [GP2004]
PubChem Compound ID (CID)	-
InChIKey	QAFXXBSSXHEIEA-KKBMGCFLSA-N
InChI	InChI=1S/C26H46NO9P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-33-20-23(36-25(28) 18-4-2)21-34-37(31,32)35-22-24(27)26(29)30/h4,7-8,17,19,23-24H,2-3,5-6,9-16,18,2 0-22,27H2,1H3,(H,29,30)(H,31,32)/b8-7-,19-17-/t23-,24+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CC=C)=O)CO/C=C\CCCCCCCC/C=C\CCCC)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)