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	LMGL05019KZH
Common Name	SQDG(11:0/15:0)
Systematic Name	1-undecanoyl,2-pentadecanoyl-3-(6'-sulfo-α-D-quinovosyl)-sn-glycerol
Synonyms	SQDG(26:0); SQDG(11:0_15:0)
Exact Mass	710.4275 (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	C35H66O12S
Category	Glycerolipids [GL]
Main Class	Glycosyldiradylglycerols [GL05]
Sub Class	Glycosyldiacylglycerols [GL0501]
PubChem Compound ID (CID)	-
InChIKey	IHPRFVGGSNYIPL-SMEQHYCESA-N
InChI	InChI=1S/C35H66O12S/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-31(37)46-28(25-44-30(3 6)23-21-19-17-12-10-8-6-4-2)26-45-35-34(40)33(39)32(38)29(47-35)27-48(41,42)43/h 28-29,32-35,38-40H,3-27H2,1-2H3,(H,41,42,43)/t28-,29-,32-,33?,34?,35-/m1/s1
SMILES	C(O[C@@H]1O[C@H](CS(=O)(O)=O)[C@@H](O)C(O)C1O)[C@]([H])(OC(CCCCCCCCCCCCCC)=O)COC (CCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)