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	LMGL03012632
Common Name	TG(12:0/12:0/16:0)
Systematic Name	1,2-di-dodecanoyl-3-hexadecanoyl-sn-glycerol
Synonyms	TG(40:0); TG(12:0_12:0_16:0)
Exact Mass	694.6111 (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	C43H82O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	XTHFMIVZMLNNFC-RRHRGVEJSA-N
InChI	InChI=1S/C43H82O6/c1-4-7-10-13-16-19-20-21-22-25-27-30-33-36-42(45)48-39-40(49-4 3(46)37-34-31-28-24-18-15-12-9-6-3)38-47-41(44)35-32-29-26-23-17-14-11-8-5-2/h40 H,4-39H2,1-3H3/t40-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O
MS Spectra	View MoNA MS spectra      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 49 Rings 0 Aromatic Rings 0 Rotatable Bonds 42   van der Waals Molecular Volume 797.28 Topological Polar Surface Area 78.90 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 6   logP 14.16 Molar Refractivity 207.29