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	LMGL05019CLB
Common Name	MGDG(20:1(11E)/11:0)
Systematic Name	1-(11E-eicosenoyl),2-undecanoyl-3-3-O-β-D-galactosyl-sn-glycerol
Synonyms	MGDG(31:1); MGDG(11:0_20:1)
Exact Mass	714.5282 (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	C40H74O10
Category	Glycerolipids [GL]
Main Class	Glycosyldiradylglycerols [GL05]
Sub Class	Glycosyldiacylglycerols [GL0501]
PubChem Compound ID (CID)	-
InChIKey	PBUFDHOFAKPKHL-MXMOKHMJSA-N
InChI	InChI=1S/C40H74O10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-24-26-28-35(42)47 -31-33(49-36(43)29-27-25-22-12-10-8-6-4-2)32-48-40-39(46)38(45)37(44)34(30-41)50 -40/h15-16,33-34,37-41,44-46H,3-14,17-32H2,1-2H3/b16-15+/t33-,34-,37+,38?,39?,40 -/m1/s1
SMILES	C(O[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)[C@]([H])(OC(CCCCCCCCCC)=O)COC(CCCCCCCCC/C=C /CCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)