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	LMGL05019AC8
Common Name	MGDG(11:0/18:1(9Z))
Systematic Name	1-undecanoyl,2-(9Z-octadecenoyl)-3-3-O-β-D-galactosyl-sn-glycerol
Synonyms	MGDG(29:1); MGDG(11:0_18:1)
Exact Mass	686.4969 (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	C38H70O10
Category	Glycerolipids [GL]
Main Class	Glycosyldiradylglycerols [GL05]
Sub Class	Glycosyldiacylglycerols [GL0501]
PubChem Compound ID (CID)	-
InChIKey	WNBCCZXQJYTMBT-VUBRKKLVSA-N
InChI	InChI=1S/C38H70O10/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-34(41)47-31(29 -45-33(40)26-24-22-20-12-10-8-6-4-2)30-46-38-37(44)36(43)35(42)32(28-39)48-38/h1 5-16,31-32,35-39,42-44H,3-14,17-30H2,1-2H3/b16-15-/t31-,32-,35+,36?,37?,38-/m1/s 1
SMILES	C(O[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)[C@]([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCC CCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)