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	LMGL03019IU9
Common Name	TG(11:0/21:0/11:0)
Systematic Name	1,3-di-undecanoyl-2-heneicosanoyl-sn-glycerol
Synonyms	TG(43:0); TG(11:0_11:0_21:0)
Exact Mass	736.6581 (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	C46H88O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	ORSYPRLTCDRHKB-UHFFFAOYSA-N
InChI	InChI=1S/C46H88O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-27-28-31-34-37-40-46(4 9)52-43(41-50-44(47)38-35-32-29-17-14-11-8-5-2)42-51-45(48)39-36-33-30-18-15-12- 9-6-3/h43H,4-42H2,1-3H3
SMILES	C(OC(=O)CCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)