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	LMGP01030050
Common Name	PC(P-18:0/15:0)
Systematic Name	1-(1Z-octadecenyl)-2-pentadecanoyl-sn-glycero-3-phosphocholine
Synonyms	PC(P-33:0); PC(P-18:0/15:0)
Exact Mass	731.5829 (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	C41H82NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]
PubChem Compound ID (CID)	-
InChIKey	YMQWMWYMLSUPHY-DZGZMTAISA-N
InChI	InChI=1S/C41H82NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-36-46-38-40 (39-48-50(44,45)47-37-35-42(3,4)5)49-41(43)34-32-30-28-26-24-19-17-15-13-11-9-7- 2/h33,36,40H,6-32,34-35,37-39H2,1-5H3/b36-33-/t40-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCC CCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 50 Rings 0 Aromatic Rings 0 Rotatable Bonds 40   van der Waals Molecular Volume 804.94 Topological Polar Surface Area 94.12 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 8   logP 13.02 Molar Refractivity 210.48