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	LMGP01030061
Common Name	PC(P-18:0/18:4(6Z,9Z,12Z,15Z))
Systematic Name	1-(1Z-octadecenyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycero-3- phosphocholine
Synonyms	PC(P-36:4); PC(P-18:0/18:4)
Exact Mass	765.5672 (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	C44H80NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]
PubChem Compound ID (CID)	-
InChIKey	KDEGUFHTTWTTCT-XMVXZYCSSA-N
InChI	InChI=1S/C44H80NO7P/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/h9,11,15,17,21,23,27,29,36,39,43H,6-8,10,12-14,16,18-20,22,24-26,28,3 0-35,37-38,40-42H2,1-5H3/b11-9-,17-15-,23-21-,29-27-,39-36-/t43-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)CO/C= C\CCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 53 Rings 0 Aromatic Rings 0 Rotatable Bonds 39   van der Waals Molecular Volume 846.28 Topological Polar Surface Area 94.12 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 8   logP 13.30 Molar Refractivity 223.95