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	LMGL05019AA4
Common Name	MGDG(10:0/18:3(6Z,9Z,12Z))
Systematic Name	1-decanoyl,2-(6Z,9Z,12Z-octadecatrienoyl)-3-3-O-β-D-galactosyl-sn-glycerol
Synonyms	MGDG(28:3); MGDG(10:0_18:3)
Exact Mass	668.4499 (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	C37H64O10
Category	Glycerolipids [GL]
Main Class	Glycosyldiradylglycerols [GL05]
Sub Class	Glycosyldiacylglycerols [GL0501]
PubChem Compound ID (CID)	-
InChIKey	QQVLTJVUIPWYQE-RTMPAGKLSA-N
InChI	InChI=1S/C37H64O10/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-33(40)46-30(28 -44-32(39)25-23-21-19-10-8-6-4-2)29-45-37-36(43)35(42)34(41)31(27-38)47-37/h11-1 2,14-15,17-18,30-31,34-38,41-43H,3-10,13,16,19-29H2,1-2H3/b12-11-,15-14-,18-17-/ t30-,31-,34+,35?,36?,37-/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\CCCCC)=O)C OC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)