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	LMGL05019CEG
Common Name	MGDG(18:4(9E,11E,13E,15E)/13:0)
Systematic Name	1-(9E,11E,13E,15E-octadecatetraenoyl),2-tridecanoyl-3-3-O-β-D-galactosyl-sn- glycerol
Synonyms	MGDG(31:4); MGDG(13:0_18:4)
Exact Mass	708.4813 (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	C40H68O10
Category	Glycerolipids [GL]
Main Class	Glycosyldiradylglycerols [GL05]
Sub Class	Glycosyldiacylglycerols [GL0501]
PubChem Compound ID (CID)	-
InChIKey	AYNMRCYTXZKKBY-QJZONOHESA-N
InChI	InChI=1S/C40H68O10/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/h5,7,9,11,13,15-17,33-34,37-41,44-46H,3-4,6,8,10,12,14,18-32H2,1-2H3/b7-5+,1 1-9+,15-13+,17-16+/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(CCCCCCCCCCCC)=O)COC(CCCCCCC/C=C /C=C/C=C/C=C/CC)=O
MS Spectra	-
Status	Active (generated by computational methods)