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	LMGL03013181
Common Name	TG(12:0/13:0/16:0)
Systematic Name	1-dodecanoyl-2-tridecanoyl-3-hexadecanoyl-sn-glycerol
Synonyms	TG(41:0); TG(12:0_13:0_16:0)
Exact Mass	708.6268 (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	C44H84O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	FKVDGNHSZVLOLO-VQJSHJPSSA-N
InChI	InChI=1S/C44H84O6/c1-4-7-10-13-16-19-21-22-23-26-28-31-34-37-43(46)49-40-41(39-4 8-42(45)36-33-30-27-24-18-15-12-9-6-3)50-44(47)38-35-32-29-25-20-17-14-11-8-5-2/ h41H,4-40H2,1-3H3/t41-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCC)=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 50 Rings 0 Aromatic Rings 0 Rotatable Bonds 43   van der Waals Molecular Volume 814.58 Topological Polar Surface Area 78.90 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 6   logP 14.55 Molar Refractivity 211.91