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	LMGP01011331
Common Name	PC(12:0/20:3(8Z,11Z,14Z))
Systematic Name	1-dodecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(32:3); PC(12:0_20:3)
Exact Mass	727.5152 (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	C40H74NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Diacylglycerophosphocholines [GP0101]
PubChem Compound ID (CID)	-
InChIKey	KSFNDKKWDZYJSF-XDBAXXFZSA-N
InChI	InChI=1S/C40H74NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-31-33-40(43 )49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-15-13-11-9-7- 2/h14,16,18-19,21-22,38H,6-13,15,17,20,23-37H2,1-5H3/b16-14-,19-18-,22-21-/t38-/ m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CC CCCCCCCCC)=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 37   van der Waals Molecular Volume 788.51 Topological Polar Surface Area 111.19 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 9   logP 11.37 Molar Refractivity 206.06