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	LMGL05019AE0
Common Name	MGDG(12:0/14:0)
Systematic Name	1-dodecanoyl,2-tetradecanoyl-3-3-O-β-D-galactosyl-sn-glycerol
Synonyms	MGDG(26:0); MGDG(12:0_14:0)
Exact Mass	646.4656 (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	C35H66O10
Category	Glycerolipids [GL]
Main Class	Glycosyldiradylglycerols [GL05]
Sub Class	Glycosyldiacylglycerols [GL0501]
PubChem Compound ID (CID)	-
InChIKey	IKEWNLSLOKBJRE-XLPGPBOWSA-N
InChI	InChI=1S/C35H66O10/c1-3-5-7-9-11-13-14-16-18-20-22-24-31(38)44-28(27-43-35-34(41 )33(40)32(39)29(25-36)45-35)26-42-30(37)23-21-19-17-15-12-10-8-6-4-2/h28-29,32-3 6,39-41H,3-27H2,1-2H3/t28-,29-,32+,33?,34?,35-/m1/s1
SMILES	C(O[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)[C@]([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCCCCC C)=O
MS Spectra	-
Status	Active (generated by computational methods)