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	LMGL05019A4D
Common Name	MGDG(17:2(9Z,12Z)/14:0)
Systematic Name	1-(9Z,12Z-heptadecadienoyl),2-tetradecanoyl-3-3-O-β-D-galactosyl-sn-glycerol
Synonyms	MGDG(31:2); MGDG(14:0_17:2)
Exact Mass	712.5126 (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	C40H72O10
Category	Glycerolipids [GL]
Main Class	Glycosyldiradylglycerols [GL05]
Sub Class	Glycosyldiacylglycerols [GL0501]
PubChem Compound ID (CID)	-
InChIKey	IDVCPESORJFCPQ-BIRZWGPFSA-N
InChI	InChI=1S/C40H72O10/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-35(42)47-31-33(32 -48-40-39(46)38(45)37(44)34(30-41)50-40)49-36(43)29-27-25-23-21-18-14-12-10-8-6- 4-2/h9,11,15-16,33-34,37-41,44-46H,3-8,10,12-14,17-32H2,1-2H3/b11-9-,16-15-/t33- ,34-,37+,38?,39?,40-/m1/s1
SMILES	C(O[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)[C@]([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCC/C= C\C/C=C\CCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)