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	LMGL05019AAL
Common Name	MGDG(10:0/17:0)
Systematic Name	1-decanoyl,2-heptadecanoyl-3-3-O-β-D-galactosyl-sn-glycerol
Synonyms	MGDG(27:0); MGDG(10:0_17:0)
Exact Mass	660.4813 (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	C36H68O10
Category	Glycerolipids [GL]
Main Class	Glycosyldiradylglycerols [GL05]
Sub Class	Glycosyldiacylglycerols [GL0501]
PubChem Compound ID (CID)	-
InChIKey	BCWJSTPUYZQVSN-IUPBTPJOSA-N
InChI	InChI=1S/C36H68O10/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-32(39)45-29(27-43 -31(38)24-22-20-18-10-8-6-4-2)28-44-36-35(42)34(41)33(40)30(26-37)46-36/h29-30,3 3-37,40-42H,3-28H2,1-2H3/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(CCCCCCCCCCCCCCCC)=O)COC(CCCCCCC CC)=O
MS Spectra	-
Status	Active (generated by computational methods)