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	LMGL030296T4
Common Name	TG(O-18:1(9Z)/13:0/13:0)
Systematic Name	1-(9Z-octadecenyl)-2-tridecanoyl-3-tridecanoyl-sn-glycerol
Synonyms	TG(O-44:1); TG(O-18:1_13:0_13:0)
Exact Mass	734.6788 (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	C47H90O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Alkyldiacylglycerols [GL0302]
PubChem Compound ID (CID)	-
InChIKey	JQGQTZXCTCLYAU-JGGZRYCBSA-N
InChI	InChI=1S/C47H90O5/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-33-36-39-42-50-43-45(5 2-47(49)41-38-35-32-29-21-18-15-12-9-6-3)44-51-46(48)40-37-34-31-28-20-17-14-11- 8-5-2/h23-24,45H,4-22,25-44H2,1-3H3/b24-23-/t45-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCC)=O)COCCCCCCCC/C=C\CCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)