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	LMGL05019BTP
Common Name	MGDG(18:2(2E,4E)/13:0)
Systematic Name	1-(2E,4E-octadecadienoyl),2-tridecanoyl-3-3-O-β-D-galactosyl-sn-glycerol
Synonyms	MGDG(31:2); MGDG(13:0_18:2)
Exact Mass	712.5126 (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	C40H72O10
Category	Glycerolipids [GL]
Main Class	Glycosyldiradylglycerols [GL05]
Sub Class	Glycosyldiacylglycerols [GL0501]
PubChem Compound ID (CID)	-
InChIKey	DORRJRSUMDKJNA-BCMPJSCUSA-N
InChI	InChI=1S/C40H72O10/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-35(42)47-31-33 (32-48-40-39(46)38(45)37(44)34(30-41)50-40)49-36(43)29-27-25-23-20-14-12-10-8-6- 4-2/h22,24,26,28,33-34,37-41,44-46H,3-21,23,25,27,29-32H2,1-2H3/b24-22+,28-26+/t 33-,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(CCCCCCCCCCCC)=O)COC(/C=C/C=C/CC CCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)