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	LMGL03019FOB
Common Name	TG(11:0/11:0/17:2(9Z,12Z))
Systematic Name	1,2-di-undecanoyl-3-(9Z,12Z-heptadecadienoyl)-sn-glycerol
Synonyms	TG(39:2); TG(11:0_11:0_17:2)
Exact Mass	676.5642 (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	C42H76O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	QTKQIZAVSGOLOP-HCZMZGLDSA-N
InChI	InChI=1S/C42H76O6/c1-4-7-10-13-16-19-20-21-22-23-24-27-29-32-35-41(44)47-38-39(4 8-42(45)36-33-30-26-18-15-12-9-6-3)37-46-40(43)34-31-28-25-17-14-11-8-5-2/h13,16 ,20-21,39H,4-12,14-15,17-19,22-38H2,1-3H3/b16-13-,21-20-/t39-/m1/s1
SMILES	C(OC(=O)CCCCCCC/C=C\C/C=C\CCCC)[C@]([H])(OC(CCCCCCCCCC)=O)COC(CCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)