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	LMGL03013240
Common Name	TG(12:0/14:1(9Z)/16:0)
Systematic Name	1-dodecanoyl-2-(9Z-tetradecenoyl)-3-hexadecanoyl-sn-glycerol
Synonyms	TG(42:1); TG(12:0_14:1_16:0)
Exact Mass	720.6268 (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	C45H84O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	KOZSAZQHBRKVPG-HRQYBTARSA-N
InChI	InChI=1S/C45H84O6/c1-4-7-10-13-16-19-21-22-24-26-29-32-35-38-44(47)50-41-42(40-4 9-43(46)37-34-31-28-25-18-15-12-9-6-3)51-45(48)39-36-33-30-27-23-20-17-14-11-8-5 -2/h14,17,42H,4-13,15-16,18-41H2,1-3H3/b17-14-/t42-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCC)=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 51 Rings 0 Aromatic Rings 0 Rotatable Bonds 43   van der Waals Molecular Volume 829.24 Topological Polar Surface Area 78.90 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 6   logP 14.72 Molar Refractivity 216.43