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	LMGL02029AAB
Common Name	DG(O-14:0/11:0/0:0)
Systematic Name	1-tetradecyl-2-undecanoyl-sn-glycerol
Synonyms	DG(O-25:0); DG(O-14:0_11:0)
Exact Mass	456.4179 (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	C28H56O4
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	1-alkyl,2-acylglycerols [GL0202]
PubChem Compound ID (CID)	-
InChIKey	KQJPBKJKOLKBLF-MHZLTWQESA-N
InChI	InChI=1S/C28H56O4/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-31-26-27(25-29)32-28(30) 23-21-19-17-12-10-8-6-4-2/h27,29H,3-26H2,1-2H3/t27-/m0/s1
SMILES	OC[C@]([H])(OC(CCCCCCCCCC)=O)COCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)