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	LMGL0302A8CP
Common Name	TG(O-22:1(11Z)/13:0/11:0)
Systematic Name	1-(11Z-docosenyl)-2-tridecanoyl-3-undecanoyl-sn-glycerol
Synonyms	TG(O-46:1); TG(O-22:1_11:0_13:0)
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	YIROERBXJFFIFA-ITQMVGCCSA-N
InChI	InChI=1S/C49H94O5/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-28-29-30-32-35-38-41-4 4-52-45-47(46-53-48(50)42-39-36-33-18-15-12-9-6-3)54-49(51)43-40-37-34-31-20-17- 14-11-8-5-2/h24-25,47H,4-23,26-46H2,1-3H3/b25-24-/t47-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCC)=O)COCCCCCCCCCC/C=C\CCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)