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	LMGP01019FJA
Common Name	PC(38:0/38:0)
Systematic Name	1-2-di-octatriacontanoyl-sn-glycero-3-phosphocholine
Synonyms	PC(76:0); PC(38:0/38:0)
Exact Mass	1350.2508 (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	C84H168NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Diacylglycerophosphocholines [GP0101]
PubChem Compound ID (CID)	-
InChIKey	CBZQKRJTEIHLOX-FOLXGXPUSA-N
InChI	InChI=1S/C84H168NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-4 4-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-83(86)90-80-82(81-92-94(88,89) 91-79-78-85(3,4)5)93-84(87)77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43 -41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h82H,6-81H2,1-5H3/t82-/m1 /s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC) =O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)