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	LMGP01039DDH
Common Name	PC(P-14:0/12:0)
Systematic Name	1-(1Z-tetradecenyl)-2-dodecanoyl-sn-glycero-3-phosphocholine
Synonyms	PC(P-26:0); PC(P-14:0/12:0)
Exact Mass	633.4733 (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	C34H68NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]
PubChem Compound ID (CID)	-
InChIKey	YZPGXBOJHHQIGO-RAQPATMFSA-N
InChI	InChI=1S/C34H68NO7P/c1-6-8-10-12-14-16-17-18-20-22-24-26-29-39-31-33(32-41-43(37 ,38)40-30-28-35(3,4)5)42-34(36)27-25-23-21-19-15-13-11-9-7-2/h26,29,33H,6-25,27- 28,30-32H2,1-5H3/b29-26-/t33-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)