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	LMGL05019AH3
Common Name	MGDG(13:0/18:4(6Z,9Z,12Z,15Z))
Systematic Name	1-tridecanoyl,2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-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	TWHRBSCELXDMAN-UJIYXDDXSA-N
InChI	InChI=1S/C40H68O10/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-36(43)49-33(32 -48-40-39(46)38(45)37(44)34(30-41)50-40)31-47-35(42)28-26-24-22-20-14-12-10-8-6- 4-2/h5,7,11,13,16-17,19,21,33-34,37-41,44-46H,3-4,6,8-10,12,14-15,18,20,22-32H2, 1-2H3/b7-5-,13-11-,17-16-,21-19-/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(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)= O)COC(CCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)