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	LMGP01030129
Common Name	PC(P-16:0/20:3(5Z,8Z,11Z))
Systematic Name	1-(1Z-hexadecenyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(P-36:3); PC(P-16:0/20:3)
Exact Mass	767.5829 (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	C44H82NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]
PubChem Compound ID (CID)	-
InChIKey	XWYIIYJIVUGRQE-AMUBJDAWSA-N
InChI	InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46 )52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-1 3-11-9-7-2/h20,22,24-25,29,31,36,39,43H,6-19,21,23,26-28,30,32-35,37-38,40-42H2, 1-5H3/b22-20-,25-24-,31-29-,39-36-/t43-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)CO/C=C \CCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Comments	Yeast Metabolome Database (http://www.ymdb.ca)
Calculated physicochemical properties (?):
Heavy Atoms 53 Rings 0 Aromatic Rings 0 Rotatable Bonds 40   van der Waals Molecular Volume 848.92 Topological Polar Surface Area 94.12 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 8   logP 13.52 Molar Refractivity 224.05