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	LMGP01039DD3
Common Name	PC(P-14:0/18:2(6Z,9Z))
Systematic Name	1-(1Z-tetradecenyl)-2-(6Z,9Z-octadecadienoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(P-32:2); PC(P-14:0/18:2)
Exact Mass	713.5359 (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	C40H76NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]
PubChem Compound ID (CID)	-
InChIKey	VMRFFIOHMXHJPS-UYFIVFIGSA-N
InChI	InChI=1S/C40H76NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-40(42)48-39 (38-47-49(43,44)46-36-34-41(3,4)5)37-45-35-32-30-28-26-24-19-17-15-13-11-9-7-2/h 20-21,23,25,32,35,39H,6-19,22,24,26-31,33-34,36-38H2,1-5H3/b21-20-,25-23-,35-32- /t39-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC/C=C\C/C=C\CCCCCCCC)=O)CO/C=C\CCCC CCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)