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	LMGP01059AA4
Common Name	LPC(18:3(6Z,9Z,12Z)/0:0)
Systematic Name	1-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphocholine
Synonyms	-
Exact Mass	517.3168 (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	C26H48NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Monoacylglycerophosphocholines [GP0105]
PubChem Compound ID (CID)	-
InChIKey	MRTUWVDDQVMUCR-ACHCNROVSA-N
InChI	InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25 (28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,15-16,25,28H,5-8,11,14,17-24H2, 1-4H3/b10-9-,13-12-,16-15-/t25-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(O)COC(CCCC/C=CC/C=CC/C=CCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)