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	LMGP01039AFO
Common Name	PC(P-16:1(9Z)/18:2(9Z,11Z))
Systematic Name	1-(1Z,9Z-hexadecadienyl)-2-(9Z,11Z-octadecadienoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(P-34:3); PC(P-16:1/18:2)
Exact Mass	739.5516 (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	C42H78NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]
PubChem Compound ID (CID)	-
InChIKey	DXXQFKDEEBRRHW-GGXQGBIISA-N
InChI	InChI=1S/C42H78NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41 (40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9 -7-2/h16-20,22,34,37,41H,6-15,21,23-33,35-36,38-40H2,1-5H3/b18-16-,19-17-,22-20- ,37-34-/t41-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\C=C/CCCCCC)=O)CO/C=C\CCCCC C/C=C\CCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)