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	LMGL05019AE3
Common Name	MGDG(12:0/15:1(9Z))
Systematic Name	1-dodecanoyl,2-(9Z-pentadecenoyl)-3-3-O-β-D-galactosyl-sn-glycerol
Synonyms	MGDG(27:1); MGDG(12:0_15:1)
Exact Mass	658.4656 (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	C36H66O10
Category	Glycerolipids [GL]
Main Class	Glycosyldiradylglycerols [GL05]
Sub Class	Glycosyldiacylglycerols [GL0501]
PubChem Compound ID (CID)	-
InChIKey	IZBLNRKVVDNMFZ-ZRPMDVKFSA-N
InChI	InChI=1S/C36H66O10/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-32(39)45-29(28-44-36-35 (42)34(41)33(40)30(26-37)46-36)27-43-31(38)24-22-20-18-16-12-10-8-6-4-2/h11,13,2 9-30,33-37,40-42H,3-10,12,14-28H2,1-2H3/b13-11-/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(CCCCCCC/C=C\CCCCC)=O)COC(CCCCCC CCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)