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	LMGL05019CEE
Common Name	MGDG(18:4(9E,11E,13E,15E)/11:0)
Systematic Name	1-(9E,11E,13E,15E-octadecatetraenoyl),2-undecanoyl-3-3-O-β-D-galactosyl-sn- glycerol
Synonyms	MGDG(29:4); MGDG(11:0_18:4)
Exact Mass	680.4499 (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	C38H64O10
Category	Glycerolipids [GL]
Main Class	Glycosyldiradylglycerols [GL05]
Sub Class	Glycosyldiacylglycerols [GL0501]
PubChem Compound ID (CID)	-
InChIKey	GAWDMMWIDAHRTH-CFYOQQIMSA-N
InChI	InChI=1S/C38H64O10/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-33(40)45-29-31 (47-34(41)27-25-23-20-12-10-8-6-4-2)30-46-38-37(44)36(43)35(42)32(28-39)48-38/h5 ,7,9,11,13-16,31-32,35-39,42-44H,3-4,6,8,10,12,17-30H2,1-2H3/b7-5+,11-9+,14-13+, 16-15+/t31-,32-,35+,36?,37?,38-/m1/s1
SMILES	C(O[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)[C@]([H])(OC(CCCCCCCCCC)=O)COC(CCCCCCC/C=C/C =C/C=C/C=C/CC)=O
MS Spectra	-
Status	Active (generated by computational methods)