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	LMGL05019AJL
Common Name	MGDG(14:0/13:0)
Systematic Name	1-tetradecanoyl,2-tridecanoyl-3-3-O-β-D-galactosyl-sn-glycerol
Synonyms	MGDG(27:0); MGDG(13:0_14:0)
Exact Mass	660.4813 (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	C36H68O10
Category	Glycerolipids [GL]
Main Class	Glycosyldiradylglycerols [GL05]
Sub Class	Glycosyldiacylglycerols [GL0501]
PubChem Compound ID (CID)	-
InChIKey	JJVDNOQGUHKXKF-IUPBTPJOSA-N
InChI	InChI=1S/C36H68O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-31(38)43-27-29(28-44-36-35 (42)34(41)33(40)30(26-37)46-36)45-32(39)25-23-21-19-16-14-12-10-8-6-4-2/h29-30,3 3-37,40-42H,3-28H2,1-2H3/t29-,30-,33+,34?,35?,36-/m1/s1
SMILES	C(O[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCCCCCC CC)=O
MS Spectra	-
Status	Active (generated by computational methods)