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	LMGP01010456
Common Name	PC(13:0/13:0)
Systematic Name	1-2-di-tridecanoyl-sn-glycero-3-phosphocholine
Synonyms	PC(26:0); PC(13:0/13:0)
Exact Mass	649.4683 (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	C34H68NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Diacylglycerophosphocholines [GP0101]
PubChem Compound ID (CID)	-
InChIKey	RLNYFMQMIIHWFV-JGCGQSQUSA-N
InChI	InChI=1S/C34H68NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-33(36)40-30-32(31-42-44(38 ,39)41-29-28-35(3,4)5)43-34(37)27-25-23-21-19-17-15-13-11-9-7-2/h32H,6-31H2,1-5H 3/t32-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCCCCCCC)=O
MS Spectra	View MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 44 Rings 0 Aromatic Rings 0 Rotatable Bonds 34   van der Waals Molecular Volume 692.63 Topological Polar Surface Area 111.19 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 9   logP 9.70 Molar Refractivity 178.64