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	LMGP01030046
Common Name	PC(P-18:0/12:0)
Systematic Name	1-(1Z-octadecenyl)-2-dodecanoyl-sn-glycero-3-phosphocholine
Synonyms	PC(P-30:0); PC(P-18:0/12:0)
Exact Mass	689.5359 (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	C38H76NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]
PubChem Compound ID (CID)	-
InChIKey	GJSBTTCVYUOSMQ-APMJBGCSSA-N
InChI	InChI=1S/C38H76NO7P/c1-6-8-10-12-14-16-17-18-19-20-21-22-24-26-28-30-33-43-35-37 (36-45-47(41,42)44-34-32-39(3,4)5)46-38(40)31-29-27-25-23-15-13-11-9-7-2/h30,33, 37H,6-29,31-32,34-36H2,1-5H3/b33-30-/t37-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 47 Rings 0 Aromatic Rings 0 Rotatable Bonds 37   van der Waals Molecular Volume 753.04 Topological Polar Surface Area 94.12 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 8   logP 11.85 Molar Refractivity 196.63