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	LMGP01029AOF
Common Name	PC(O-18:1(11Z)/17:0)
Systematic Name	1-(11Z-octadecenyl)-2-heptadecanoyl-sn-glycero-3-phosphocholine
Synonyms	PC(O-35:1); PC(O-18:1/17:0)
Exact Mass	759.6142 (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	C43H86NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-alkyl,2-acylglycerophosphocholines [GP0102]
PubChem Compound ID (CID)	-
InChIKey	JQYRUMSYHDDFQH-ASXRIEHBSA-N
InChI	InChI=1S/C43H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-38-48-40-42 (41-50-52(46,47)49-39-37-44(3,4)5)51-43(45)36-34-32-30-28-26-24-21-19-17-15-13-1 1-9-7-2/h16,18,42H,6-15,17,19-41H2,1-5H3/b18-16-/t42-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCC)=O)COCCCCCCCCCC/C=C\C CCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)