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	LMGL03029VOK
Common Name	TG(O-18:0/12:0/16:0)
Systematic Name	1-octadecyl-2-dodecanoyl-3-hexadecanoyl-sn-glycerol
Synonyms	TG(O-46:0); TG(O-18:0_12:0_16:0)
Exact Mass	764.7258 (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	C49H96O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Alkyldiacylglycerols [GL0302]
PubChem Compound ID (CID)	-
InChIKey	JRTQUZGZEWCEQN-QZNUWAOFSA-N
InChI	InChI=1S/C49H96O5/c1-4-7-10-13-16-19-21-23-24-25-27-29-32-35-38-41-44-52-45-47(5 4-49(51)43-40-37-34-30-18-15-12-9-6-3)46-53-48(50)42-39-36-33-31-28-26-22-20-17- 14-11-8-5-2/h47H,4-46H2,1-3H3/t47-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)