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	LMGL05019ACX
Common Name	MGDG(11:0/17:1(9Z))
Systematic Name	1-undecanoyl,2-(9Z-heptadecenoyl)-3-3-O-β-D-galactosyl-sn-glycerol
Synonyms	MGDG(28:1); MGDG(11:0_17:1)
Exact Mass	672.4813 (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	C37H68O10
Category	Glycerolipids [GL]
Main Class	Glycosyldiradylglycerols [GL05]
Sub Class	Glycosyldiacylglycerols [GL0501]
PubChem Compound ID (CID)	-
InChIKey	FYIUYVBGFDNWQW-DWRVJOCLSA-N
InChI	InChI=1S/C37H68O10/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-33(40)46-30(28-44 -32(39)25-23-21-19-12-10-8-6-4-2)29-45-37-36(43)35(42)34(41)31(27-38)47-37/h14-1 5,30-31,34-38,41-43H,3-13,16-29H2,1-2H3/b15-14-/t30-,31-,34+,35?,36?,37-/m1/s1
SMILES	C(O[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)[C@]([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)COC(CCCC CCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)