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	LMGL02019DQT
Common Name	DG(22:2(13Z,16Z)/11:0/0:0)
Systematic Name	1-(13Z,16Z-docosadienoyl)-2-undecanoyl-sn-glycerol
Synonyms	DG(33:2); DG(11:0_22:2)
Exact Mass	578.4910 (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	C36H66O5
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	Diacylglycerols [GL0201]
PubChem Compound ID (CID)	-
InChIKey	MXSYDURJMYGTBZ-XGDJSDRUSA-N
InChI	InChI=1S/C36H66O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-26-28-30-35( 38)40-33-34(32-37)41-36(39)31-29-27-24-12-10-8-6-4-2/h11,13,15-16,34,37H,3-10,12 ,14,17-33H2,1-2H3/b13-11-,16-15-/t34-/m0/s1
SMILES	OC[C@]([H])(OC(CCCCCCCCCC)=O)COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)