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	LMGL05019D2B
Common Name	MGDG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/10:0)
Systematic Name	1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl),2-decanoyl-3-3-O-β-D-galactosyl-sn- glycerol
Synonyms	MGDG(32:6); MGDG(10:0_22:6)
Exact Mass	718.4656 (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	C41H66O10
Category	Glycerolipids [GL]
Main Class	Glycosyldiradylglycerols [GL05]
Sub Class	Glycosyldiacylglycerols [GL0501]
PubChem Compound ID (CID)	-
InChIKey	SRTXRVYRNIRRTH-BWCZLFTPSA-N
InChI	InChI=1S/C41H66O10/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-25-27-29-36 (43)48-32-34(50-37(44)30-28-26-23-10-8-6-4-2)33-49-41-40(47)39(46)38(45)35(31-42 )51-41/h5,7,11-12,14-15,17-18,20-21,24-25,34-35,38-42,45-47H,3-4,6,8-10,13,16,19 ,22-23,26-33H2,1-2H3/b7-5-,12-11-,15-14-,18-17-,21-20-,25-24-/t34-,35-,38+,39?,4 0?,41-/m1/s1
SMILES	C(O[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)[C@]([H])(OC(CCCCCCCCC)=O)COC(CC/C=C\C/C=C\C /C=C\C/C=C\C/C=C\C/C=C\CC)=O
MS Spectra	-
Status	Active (generated by computational methods)