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	LMGL05019CED
Common Name	MGDG(18:4(9E,11E,13E,15E)/10:0)
Systematic Name	1-(9E,11E,13E,15E-octadecatetraenoyl),2-decanoyl-3-3-O-β-D-galactosyl-sn- glycerol
Synonyms	MGDG(28:4); MGDG(10:0_18:4)
Exact Mass	666.4343 (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	C37H62O10
Category	Glycerolipids [GL]
Main Class	Glycosyldiradylglycerols [GL05]
Sub Class	Glycosyldiacylglycerols [GL0501]
PubChem Compound ID (CID)	-
InChIKey	GTONSVWUJKSARV-BOSYUSSVSA-N
InChI	InChI=1S/C37H62O10/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-21-23-25-32(39)44-28-30 (46-33(40)26-24-22-19-10-8-6-4-2)29-45-37-36(43)35(42)34(41)31(27-38)47-37/h5,7, 9,11-15,30-31,34-38,41-43H,3-4,6,8,10,16-29H2,1-2H3/b7-5+,11-9+,13-12+,15-14+/t3 0-,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(CCCCCCCCC)=O)COC(CCCCCCC/C=C/C= C/C=C/C=C/CC)=O
MS Spectra	-
Status	Active (generated by computational methods)