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	LMGL03029QBS
Common Name	TG(O-16:1(9Z)/11:0/20:2(11Z,14Z))
Systematic Name	1-(9Z-hexadecenyl)-2-undecanoyl-3-(11Z,14Z-eicosadienoyl)-sn-glycerol
Synonyms	TG(O-47:3); TG(O-16:1_11:0_20:2)
Exact Mass	772.6945 (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	C50H92O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Alkyldiacylglycerols [GL0302]
PubChem Compound ID (CID)	-
InChIKey	VKMSQEXXXVWLSQ-RPWKVBKQSA-N
InChI	InChI=1S/C50H92O5/c1-4-7-10-13-16-19-21-23-25-26-27-28-30-32-35-37-40-43-49(51)5 4-47-48(55-50(52)44-41-38-34-18-15-12-9-6-3)46-53-45-42-39-36-33-31-29-24-22-20- 17-14-11-8-5-2/h16,19-20,22-23,25,48H,4-15,17-18,21,24,26-47H2,1-3H3/b19-16-,22- 20-,25-23-/t48-/m1/s1
SMILES	C(OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCC)=O)COCCCCCCCC/C=C\CCCC CC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)