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	LMGP01030019
Common Name	PC(P-16:0/12:0)
Systematic Name	1-(1Z-hexadecenyl)-2-dodecanoyl-sn-glycero-3-phosphocholine
Synonyms	PC(P-28:0); PC(P-16:0/12:0)
Exact Mass	661.5046 (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	C36H72NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]
PubChem Compound ID (CID)	-
InChIKey	KDUHPMVKMKVSNJ-HWZZGRHZSA-N
InChI	InChI=1S/C36H72NO7P/c1-6-8-10-12-14-16-17-18-19-20-22-24-26-28-31-41-33-35(34-43 -45(39,40)42-32-30-37(3,4)5)44-36(38)29-27-25-23-21-15-13-11-9-7-2/h28,31,35H,6- 27,29-30,32-34H2,1-5H3/b31-28-/t35-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 45 Rings 0 Aromatic Rings 0 Rotatable Bonds 35   van der Waals Molecular Volume 718.44 Topological Polar Surface Area 94.12 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 8   logP 11.07 Molar Refractivity 187.39