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	LMGP01010001
Common Name	PC(12:0/13:0)
Systematic Name	1-dodecanoyl-2-tridecanoyl-sn-glycero-3-phosphocholine
Synonyms	PC(25:0); PC(12:0_13:0)
Exact Mass	635.4526 (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	C33H66NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Diacylglycerophosphocholines [GP0101]
PubChem Compound ID (CID)	-
InChIKey	FCTBVSCBBWKZML-WJOKGBTCSA-N
InChI	InChI=1S/C33H66NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-33(36)42-31(30-41-43(37,38 )40-28-27-34(3,4)5)29-39-32(35)25-23-21-19-17-15-13-11-9-7-2/h31H,6-30H2,1-5H3/t 31-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O
MS Spectra	View MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 43 Rings 0 Aromatic Rings 0 Rotatable Bonds 33   van der Waals Molecular Volume 675.33 Topological Polar Surface Area 111.19 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 9   logP 9.31 Molar Refractivity 174.03