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	LMGL05019AZP
Common Name	MGDG(17:0/12:0)
Systematic Name	1-heptadecanoyl,2-dodecanoyl-3-3-O-β-D-galactosyl-sn-glycerol
Synonyms	MGDG(29:0); MGDG(12:0_17:0)
Exact Mass	688.5126 (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	C38H72O10
Category	Glycerolipids [GL]
Main Class	Glycosyldiradylglycerols [GL05]
Sub Class	Glycosyldiacylglycerols [GL0501]
PubChem Compound ID (CID)	-
InChIKey	KNEPSGLQZCJBOT-QHHKJXSYSA-N
InChI	InChI=1S/C38H72O10/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-33(40)45-29-31(30 -46-38-37(44)36(43)35(42)32(28-39)48-38)47-34(41)27-25-23-21-18-12-10-8-6-4-2/h3 1-32,35-39,42-44H,3-30H2,1-2H3/t31-,32-,35+,36?,37?,38-/m1/s1
SMILES	C(O[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCCCCCCC CCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)