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	LMGL05019AE4
Common Name	MGDG(12:0/16:0)
Systematic Name	1-dodecanoyl,2-hexadecanoyl-3-3-O-β-D-galactosyl-sn-glycerol
Synonyms	MGDG(28:0); MGDG(12:0_16:0)
Exact Mass	674.4969 (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	C37H70O10
Category	Glycerolipids [GL]
Main Class	Glycosyldiradylglycerols [GL05]
Sub Class	Glycosyldiacylglycerols [GL0501]
PubChem Compound ID (CID)	-
InChIKey	MBQSFFFFHIKBFS-ZFIINRTFSA-N
InChI	InChI=1S/C37H70O10/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-33(40)46-30(29-45-37 -36(43)35(42)34(41)31(27-38)47-37)28-44-32(39)25-23-21-19-17-12-10-8-6-4-2/h30-3 1,34-38,41-43H,3-29H2,1-2H3/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(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCC CCC)=O
MS Spectra	-
Status	Active (generated by computational methods)