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	LMGP01019FLM
Common Name	PC(39:0/39:0)
Systematic Name	1-2-di-nonatriacontanoyl-sn-glycero-3-phosphocholine
Synonyms	PC(78:0); PC(39:0/39:0)
Exact Mass	1378.2821 (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	C86H172NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Diacylglycerophosphocholines [GP0101]
PubChem Compound ID (CID)	-
InChIKey	BIYTYLRUAZOXSK-SCPRNVNISA-N
InChI	InChI=1S/C86H172NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-4 4-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-85(88)92-82-84(83-94-96(90, 91)93-81-80-87(3,4)5)95-86(89)79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47 -45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h84H,6-83H2,1-5H3/t 84-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC )=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)