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	LMGP01020258
Common Name	PC(O-16:1(9Z)/20:0)
Systematic Name	1-(9Z-hexadecenyl)-2-eicosanoyl-sn-glycero-3-phosphocholine
Synonyms	PC(O-36:1); PC(O-16:1/20:0)
Exact Mass	773.6298 (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	C44H88NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-alkyl,2-acylglycerophosphocholines [GP0102]
PubChem Compound ID (CID)	-
InChIKey	NEMVGIRAGVGOLH-RPBJOJELSA-N
InChI	InChI=1S/C44H88NO7P/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/h17,19,43H,6-16,18,20-42H2,1-5H3/b19-17-/t43-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCC/C=C\ CCCCCC
MS Spectra	View MoNA 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 43   van der Waals Molecular Volume 856.84 Topological Polar Surface Area 94.12 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 8   logP 14.13 Molar Refractivity 225.07