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	LMGL03029G0F
Common Name	TG(O-16:0/18:1(9E)/12:0)
Systematic Name	1-hexadecyl-2-(9E-octadecenoyl)-3-dodecanoyl-sn-glycerol
Synonyms	TG(O-46:1); TG(O-16:0_12:0_18:1)
Exact Mass	762.7101 (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	C49H94O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Alkyldiacylglycerols [GL0302]
PubChem Compound ID (CID)	-
InChIKey	QQOQJMKFJIIAIZ-HGJPJWHGSA-N
InChI	InChI=1S/C49H94O5/c1-4-7-10-13-16-19-21-23-25-26-28-31-34-37-40-43-49(51)54-47(4 6-53-48(50)42-39-36-33-30-18-15-12-9-6-3)45-52-44-41-38-35-32-29-27-24-22-20-17- 14-11-8-5-2/h23,25,47H,4-22,24,26-46H2,1-3H3/b25-23+/t47-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C/CCCCCCCC)=O)COCCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)