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	LMGP01030041
Common Name	PC(P-16:0/21:0)
Systematic Name	1-(1Z-hexadecenyl)-2-heneicosanoyl-sn-glycero-3-phosphocholine
Synonyms	PC(P-37:0); PC(P-16:0/21:0)
Exact Mass	787.6455 (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	C45H90NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]
PubChem Compound ID (CID)	-
InChIKey	DTYJMHVLDUHPOM-AZRNAUBQSA-N
InChI	InChI=1S/C45H90NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-45 (47)53-44(43-52-54(48,49)51-41-39-46(3,4)5)42-50-40-37-35-33-31-29-27-21-19-17-1 5-13-11-9-7-2/h37,40,44H,6-36,38-39,41-43H2,1-5H3/b40-37-/t44-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)CO/C=C\CCCCCCC CCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 54 Rings 0 Aromatic Rings 0 Rotatable Bonds 44   van der Waals Molecular Volume 874.14 Topological Polar Surface Area 94.12 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 8   logP 14.58 Molar Refractivity 228.95