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	LMGL03029GFN
Common Name	TG(O-16:0/17:2(9Z,12Z)/11:0)
Systematic Name	1-hexadecyl-2-(9Z,12Z-heptadecadienoyl)-3-undecanoyl-sn-glycerol
Synonyms	TG(O-44:2); TG(O-16:0_11:0_17:2)
Exact Mass	732.6632 (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	C47H88O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Alkyldiacylglycerols [GL0302]
PubChem Compound ID (CID)	-
InChIKey	QQLGOXQDGDAQOL-DOWFJGQNSA-N
InChI	InChI=1S/C47H88O5/c1-4-7-10-13-16-19-21-23-25-27-29-32-35-38-41-47(49)52-45(44-5 1-46(48)40-37-34-31-18-15-12-9-6-3)43-50-42-39-36-33-30-28-26-24-22-20-17-14-11- 8-5-2/h13,16,21,23,45H,4-12,14-15,17-20,22,24-44H2,1-3H3/b16-13-,23-21-/t45-/m1/ s1
SMILES	C(OC(=O)CCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COCCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)