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	LMGP01039AZQ
Common Name	PC(P-22:1(9Z)/13:0)
Systematic Name	1-(1Z,9Z-docosenyl)-2-tridecanoyl-sn-glycero-3-phosphocholine
Synonyms	PC(P-35:1); PC(P-22:1/13:0)
Exact Mass	757.5985 (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	C43H84NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]
PubChem Compound ID (CID)	-
InChIKey	DOYVFZNBAFAENH-WLDLUGKOSA-N
InChI	InChI=1S/C43H84NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35 -38-48-40-42(41-50-52(46,47)49-39-37-44(3,4)5)51-43(45)36-34-32-30-28-17-15-13-1 1-9-7-2/h23-24,35,38,42H,6-22,25-34,36-37,39-41H2,1-5H3/b24-23-,38-35-/t42-/m1/s 1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCC)=O)CO/C=C\CCCCCC/C=C\CCCC CCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)