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	LMGL05019AFS
Common Name	MGDG(12:0/18:4(6Z,9Z,12Z,15Z))
Systematic Name	1-dodecanoyl,2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-3-3-O-β-D-galactosyl-sn- glycerol
Synonyms	MGDG(30:4); MGDG(12:0_18:4)
Exact Mass	694.4656 (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	C39H66O10
Category	Glycerolipids [GL]
Main Class	Glycosyldiradylglycerols [GL05]
Sub Class	Glycosyldiacylglycerols [GL0501]
PubChem Compound ID (CID)	-
InChIKey	ZYBGKGRETLHFQM-LAPYPITOSA-N
InChI	InChI=1S/C39H66O10/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-35(42)48-32(31 -47-39-38(45)37(44)36(43)33(29-40)49-39)30-46-34(41)27-25-23-21-19-12-10-8-6-4-2 /h5,7,11,13,15-16,18,20,32-33,36-40,43-45H,3-4,6,8-10,12,14,17,19,21-31H2,1-2H3/ b7-5-,13-11-,16-15-,20-18-/t32-,33-,36+,37?,38?,39-/m1/s1
SMILES	C(O[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)= O)COC(CCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)