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	LMGL03029AHL
Common Name	TG(O-14:0/13:0/18:0)
Systematic Name	1-tetradecyl-2-tridecanoyl-3-octadecanoyl-sn-glycerol
Synonyms	TG(O-45:0); TG(O-14:0_13:0_18:0)
Exact Mass	750.7101 (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	C48H94O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Alkyldiacylglycerols [GL0302]
PubChem Compound ID (CID)	-
InChIKey	KKUQAFYLHVQSRZ-YACUFSJGSA-N
InChI	InChI=1S/C48H94O5/c1-4-7-10-13-16-19-22-24-25-26-27-30-32-35-38-41-47(49)52-45-4 6(53-48(50)42-39-36-33-29-21-18-15-12-9-6-3)44-51-43-40-37-34-31-28-23-20-17-14- 11-8-5-2/h46H,4-45H2,1-3H3/t46-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCC)=O)COCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)