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	LMGP01029ANS
Common Name	PC(O-18:0/28:0)
Systematic Name	1-octadecyl-2-octacosanoyl-sn-glycero-3-phosphocholine
Synonyms	PC(O-46:0); PC(O-18:0/28:0)
Exact Mass	915.8020 (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	C54H110NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-alkyl,2-acylglycerophosphocholines [GP0102]
PubChem Compound ID (CID)	-
InChIKey	DPWWTHSPVPKUDF-IONAWPRUSA-N
InChI	InChI=1S/C54H110NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-3 5-37-39-41-43-45-47-54(56)62-53(52-61-63(57,58)60-50-48-55(3,4)5)51-59-49-46-44- 42-40-38-36-34-23-21-19-17-15-13-11-9-7-2/h53H,6-52H2,1-5H3/t53-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCC CCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)