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	LMGP01011806
Common Name	PC(20:1(11Z)/13:0)
Systematic Name	1-(11Z-eicosenoyl)-2-tridecanoyl-sn-glycero-3-phosphocholine
Synonyms	PC(33:1); PC(13:0_20:1)
Exact Mass	745.5622 (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	C41H80NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Diacylglycerophosphocholines [GP0101]
PubChem Compound ID (CID)	-
InChIKey	FOVVQGVAJUZWET-DPTAKULKSA-N
InChI	InChI=1S/C41H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-26-27-29-31-33-40(43 )47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-25-17-15-13-11-9 -7-2/h19-20,39H,6-18,21-38H2,1-5H3/b20-19-/t39-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCCCC/C=C\CCCC CCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 51 Rings 0 Aromatic Rings 0 Rotatable Bonds 40   van der Waals Molecular Volume 811.09 Topological Polar Surface Area 111.19 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 9   logP 12.20 Molar Refractivity 210.87