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	LMGP01010997
Common Name	PC(20:0/12:0)
Systematic Name	1-eicosanoyl-2-dodecanoyl-sn-glycero-3-phosphocholine
Synonyms	PC(32:0); PC(12:0_20:0)
Exact Mass	733.5622 (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	C40H80NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Diacylglycerophosphocholines [GP0101]
PubChem Compound ID (CID)	-
InChIKey	OEKBHTCWCOFVKC-KXQOOQHDSA-N
InChI	InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-26-28-30-32-39(42 )46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-24-15-13-11-9-7- 2/h38H,6-37H2,1-5H3/t38-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCC )=O
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 796.43 Topological Polar Surface Area 111.19 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 9   logP 12.04 Molar Refractivity 206.34