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	LMGP01059AB9
Common Name	LPC(28:0/0:0)
Systematic Name	1-octacosanoyl-sn-glycero-3-phosphocholine
Synonyms	-
Exact Mass	663.5203 (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	C36H74NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Monoacylglycerophosphocholines [GP0105]
PubChem Compound ID (CID)	-
InChIKey	VPAMUPUPKCTFGJ-PGUFJCEWSA-N
InChI	InChI=1S/C36H74NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25 -26-27-28-29-30-36(39)42-33-35(38)34-44-45(40,41)43-32-31-37(2,3)4/h35,38H,5-34H 2,1-4H3/t35-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)