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	LMGP01030056
Common Name	PC(P-18:0/17:2(9Z,12Z))
Systematic Name	1-(1Z-octadecenyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(P-35:2); PC(P-18:0/17:2)
Exact Mass	755.5829 (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	C43H82NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]
PubChem Compound ID (CID)	-
InChIKey	TYJBKVADMXZIRD-FCQDNJPKSA-N
InChI	InChI=1S/C43H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-38-48-40-42 (41-50-52(46,47)49-39-37-44(3,4)5)51-43(45)36-34-32-30-28-26-24-21-19-17-15-13-1 1-9-7-2/h13,15,19,21,35,38,42H,6-12,14,16-18,20,22-34,36-37,39-41H2,1-5H3/b15-13 -,21-19-,38-35-/t42-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)CO/C=C\CCCCC CCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 52 Rings 0 Aromatic Rings 0 Rotatable Bonds 40   van der Waals Molecular Volume 834.26 Topological Polar Surface Area 94.12 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 8   logP 13.36 Molar Refractivity 219.52