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	LMGP01020263
Common Name	PC(O-18:1(9Z)/18:1(11Z))
Systematic Name	1-(9Z-octadecenyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(O-36:2); PC(O-18:1/18:1)
Exact Mass	771.6142 (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	C44H86NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-alkyl,2-acylglycerophosphocholines [GP0102]
PubChem Compound ID (CID)	-
InChIKey	GSROTDACALJGFK-YIFANWOHSA-N
InChI	InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43 (42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-1 3-11-9-7-2/h17,19-20,22,43H,6-16,18,21,23-42H2,1-5H3/b19-17-,22-20-/t43-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCC/C=C\CCCCCC)=O)COCCCCCCCC/C=C \CCCCCCCC
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 42   van der Waals Molecular Volume 854.20 Topological Polar Surface Area 94.12 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 8   logP 13.91 Molar Refractivity 224.97