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	LMGL030291K0
Common Name	TG(O-18:1(11Z)/16:1(9Z)/13:0)
Systematic Name	1-(11Z-octadecenyl)-2-(9Z-hexadecenoyl)-3-tridecanoyl-sn-glycerol
Synonyms	TG(O-47:2); TG(O-18:1_13:0_16:1)
Exact Mass	774.7101 (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	C50H94O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Alkyldiacylglycerols [GL0302]
PubChem Compound ID (CID)	-
InChIKey	LSPJVZUSBCSAGA-MQOHRMADSA-N
InChI	InChI=1S/C50H94O5/c1-4-7-10-13-16-19-22-24-25-26-28-30-33-36-39-42-45-53-46-48(4 7-54-49(51)43-40-37-34-31-21-18-15-12-9-6-3)55-50(52)44-41-38-35-32-29-27-23-20- 17-14-11-8-5-2/h19-20,22-23,48H,4-18,21,24-47H2,1-3H3/b22-19-,23-20-/t48-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COCCCCCCCCCC/C=C\CCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)