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	LMGL05019BO2
Common Name	MGDG(18:1(9E)/12:0)
Systematic Name	1-(9E-octadecenoyl),2-dodecanoyl-3-3-O-β-D-galactosyl-sn-glycerol
Synonyms	MGDG(30:1); MGDG(12:0_18:1)
Exact Mass	700.5126 (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	C39H72O10
Category	Glycerolipids [GL]
Main Class	Glycosyldiradylglycerols [GL05]
Sub Class	Glycosyldiacylglycerols [GL0501]
PubChem Compound ID (CID)	-
InChIKey	SRSZYPNDJXEFFN-WKBHXCTJSA-N
InChI	InChI=1S/C39H72O10/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-34(41)46-30-32 (31-47-39-38(45)37(44)36(43)33(29-40)49-39)48-35(42)28-26-24-22-19-12-10-8-6-4-2 /h15-16,32-33,36-40,43-45H,3-14,17-31H2,1-2H3/b16-15+/t32-,33-,36+,37?,38?,39-/m 1/s1
SMILES	C(O[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCC/C=C/ CCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)