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	LMGL03029FN9
Common Name	TG(O-16:0/11:0/17:0)
Systematic Name	1-hexadecyl-2-undecanoyl-3-heptadecanoyl-sn-glycerol
Synonyms	TG(O-44:0); TG(O-16:0_11:0_17:0)
Exact Mass	736.6945 (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	C47H92O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Alkyldiacylglycerols [GL0302]
PubChem Compound ID (CID)	-
InChIKey	UHHLNMAOCUVWCV-WBVITSLISA-N
InChI	InChI=1S/C47H92O5/c1-4-7-10-13-16-19-21-23-25-27-29-32-34-37-40-46(48)51-44-45(5 2-47(49)41-38-35-31-18-15-12-9-6-3)43-50-42-39-36-33-30-28-26-24-22-20-17-14-11- 8-5-2/h45H,4-44H2,1-3H3/t45-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCC)=O)COCCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)