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	LMGP20019EKN
Common Name	PC(38:0/4:0)
Systematic Name	1-octatriacontanoyl-2-butyryl-sn-glycero-3-phosphocholine
Synonyms	PC(42:0); PC(38:0/4:0)
Exact Mass	873.7187 (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	C50H100NO8P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	RQSHVBRUYJSGBJ-QSCHNALKSA-N
InChI	InChI=1S/C50H100NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26 -27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-49(52)56-46-48(59-50(53)42-7-2) 47-58-60(54,55)57-45-44-51(3,4)5/h48H,6-47H2,1-5H3/t48-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)