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	LMGL03019FM1
Common Name	TG(11:0/10:0/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name	1-undecanoyl-2-decanoyl-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol
Synonyms	TG(41:5); TG(10:0_11:0_20:5)
Exact Mass	698.5485 (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	C44H74O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	NUOGTXSWHVCNSY-WXQPOFRUSA-N
InChI	InChI=1S/C44H74O6/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-29-31-34-37-43(46)4 9-40-41(50-44(47)38-35-32-27-15-12-9-6-3)39-48-42(45)36-33-30-28-17-14-11-8-5-2/ h7,10,16,18,20-21,23-24,26,29,41H,4-6,8-9,11-15,17,19,22,25,27-28,30-40H2,1-3H3/ b10-7-,18-16-,21-20-,24-23-,29-26-/t41-/m1/s1
SMILES	C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCC)=O)COC(CCCCCCC CCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)