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	LMGL05019DFB
Common Name	MGDG(20:4(7E,10E,13E,16E)/12:0)
Systematic Name	1-(7E,10E,13E,16E-eicosatetraenoyl),2-dodecanoyl-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	BWMGXGDYABBEGM-BJWCXLMOSA-N
InChI	InChI=1S/C41H70O10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-36(43)48 -32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-21-12-10-8 -6-4-2/h7,9,13-14,16-17,19-20,34-35,38-42,45-47H,3-6,8,10-12,15,18,21-33H2,1-2H3 /b9-7+,14-13+,17-16+,20-19+/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(CCCCCCCCCCC)=O)COC(CCCCC/C=C/C/ C=C/C/C=C/C/C=C/CCC)=O
MS Spectra	-
Status	Active (generated by computational methods)