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	LMGL05019B7L
Common Name	MGDG(18:3(6Z,9Z,12Z)/14:1(9Z))
Systematic Name	1-(6Z,9Z,12Z-octadecatrienoyl),2-(9Z-tetradecenoyl)-3-3-O-β-D-galactosyl-sn- glycerol
Synonyms	MGDG(32:4); MGDG(14:1_18:3)
Exact Mass	722.4969 (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	C41H70O10
Category	Glycerolipids [GL]
Main Class	Glycosyldiradylglycerols [GL05]
Sub Class	Glycosyldiacylglycerols [GL0501]
PubChem Compound ID (CID)	-
InChIKey	PZEVUUXNLMKXCK-GYBVHQLGSA-N
InChI	InChI=1S/C41H70O10/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(43)48-32-34 (33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-19-14-12-10-8 -6-4-2/h10-13,16-17,20-21,34-35,38-42,45-47H,3-9,14-15,18-19,22-33H2,1-2H3/b12-1 0-,13-11-,17-16-,21-20-/t34-,35-,38+,39?,40?,41-/m1/s1
SMILES	C(O[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCC/C= C\C/C=C\C/C=C\CCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)