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	LMGL05019AF5
Common Name	MGDG(12:0/20:4(5Z,8Z,10E,14Z))
Systematic Name	1-dodecanoyl,2-(5Z,8Z,10E,14Z-eicosatetraenoyl)-3-3-O-β-D-galactosyl-sn- glycerol
Synonyms	MGDG(32:4); MGDG(12:0_20:4)
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	YNBHNMRZSYPCDO-JVPLMCNWSA-N
InChI	InChI=1S/C41H70O10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-37(44)50 -34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)32-48-36(43)29-27-25-23-21-12-10-8 -6-4-2/h11,13,16-19,22,24,34-35,38-42,45-47H,3-10,12,14-15,20-21,23,25-33H2,1-2H 3/b13-11-,17-16+,19-18-,24-22-/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(CCC/C=C\C/C=C\C=C\CC/C=C\CCCCC) =O)COC(CCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)