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	LMGL05019A39
Common Name	MGDG(17:2(9Z,12Z)/10:0)
Systematic Name	1-(9Z,12Z-heptadecadienoyl),2-decanoyl-3-3-O-β-D-galactosyl-sn-glycerol
Synonyms	MGDG(27:2); MGDG(10:0_17:2)
Exact Mass	656.4499 (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	C36H64O10
Category	Glycerolipids [GL]
Main Class	Glycosyldiradylglycerols [GL05]
Sub Class	Glycosyldiacylglycerols [GL0501]
PubChem Compound ID (CID)	-
InChIKey	IDNFVGAKSUJXSV-UVPRVFDASA-N
InChI	InChI=1S/C36H64O10/c1-3-5-7-9-11-12-13-14-15-16-17-19-20-22-24-31(38)43-27-29(45 -32(39)25-23-21-18-10-8-6-4-2)28-44-36-35(42)34(41)33(40)30(26-37)46-36/h9,11,13 -14,29-30,33-37,40-42H,3-8,10,12,15-28H2,1-2H3/b11-9-,14-13-/t29-,30-,33+,34?,35 ?,36-/m1/s1
SMILES	C(O[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)[C@]([H])(OC(CCCCCCCCC)=O)COC(CCCCCCC/C=C\C/ C=C\CCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)