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	LMGL0301AGVQ
Common Name	TG(16:0/11:0/16:1(7Z))
Systematic Name	1-hexadecanoyl-2-undecanoyl-3-(7Z-hexadecenoyl)-sn-glycerol
Synonyms	TG(43:1); TG(11:0_16:0_16:1)
Exact Mass	734.6424 (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	C46H86O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	GQKKUHNNNWOTDD-NVKPJTRASA-N
InChI	InChI=1S/C46H86O6/c1-4-7-10-13-16-19-21-23-25-27-30-32-35-38-44(47)50-41-43(52-4 6(49)40-37-34-29-18-15-12-9-6-3)42-51-45(48)39-36-33-31-28-26-24-22-20-17-14-11- 8-5-2/h23,25,43H,4-22,24,26-42H2,1-3H3/b25-23-/t43-/m0/s1
SMILES	C(OC(=O)CCCCC/C=C\CCCCCCCC)[C@]([H])(OC(CCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)