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	LMGP01019FCA
Common Name	PC(35:0/35:0)
Systematic Name	1-2-di-pentatriacontanoyl-sn-glycero-3-phosphocholine
Synonyms	PC(70:0); PC(35:0/35:0)
Exact Mass	1266.1569 (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	C78H156NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Diacylglycerophosphocholines [GP0101]
PubChem Compound ID (CID)	-
InChIKey	IWIJTUPWXHLVRC-MEARCMEJSA-N
InChI	InChI=1S/C78H156NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-4 4-46-48-50-52-54-56-58-60-62-64-66-68-70-77(80)84-74-76(75-86-88(82,83)85-73-72- 79(3,4)5)87-78(81)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/h76H,6-75H2,1-5H3/t76-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O) COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)