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	LMGP01059ABG
Common Name	LPC(20:3(5Z,8Z,11Z)/0:0)
Systematic Name	1-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phosphocholine
Synonyms	-
Exact Mass	545.3481 (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	C28H52NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Monoacylglycerophosphocholines [GP0105]
PubChem Compound ID (CID)	-
InChIKey	YHGXYYIGHBPDMX-BUTFDPNWSA-N
InChI	InChI=1S/C28H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34 -25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h12-13,15-16,18-19,27,30H,5-11,14,17, 20-26H2,1-4H3/b13-12-,16-15-,19-18-/t27-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(O)COC(CCC/C=CC/C=CC/C=CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)