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	LMGL05019AU3
Common Name	MGDG(16:1(7Z)/12:0)
Systematic Name	1-(7Z-hexadecenoyl),2-dodecanoyl-3-3-O-β-D-galactosyl-sn-glycerol
Synonyms	MGDG(28:1); MGDG(12:0_16:1)
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	OSLRADWFVYXGCL-HKNMUIGSSA-N
InChI	InChI=1S/C37H68O10/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-32(39)44-28-30(29-45 -37-36(43)35(42)34(41)31(27-38)47-37)46-33(40)26-24-22-20-17-12-10-8-6-4-2/h15-1 6,30-31,34-38,41-43H,3-14,17-29H2,1-2H3/b16-15-/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(CCCCCCCCCCC)=O)COC(CCCCC/C=C\CC CCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)