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	LMGL05019KW0
Common Name	SQDG(10:0/10:0)
Systematic Name	1,2-di-decanoyl-3-(6'-sulfo-α-D-quinovosyl)-sn-glycerol
Synonyms	SQDG(20:0); SQDG(10:0/10:0)
Exact Mass	626.3336 (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	C29H54O12S
Category	Glycerolipids [GL]
Main Class	Glycosyldiradylglycerols [GL05]
Sub Class	Glycosyldiacylglycerols [GL0501]
PubChem Compound ID (CID)	-
InChIKey	WERSVISNFNJYFC-GWYGPRHYSA-N
InChI	InChI=1S/C29H54O12S/c1-3-5-7-9-11-13-15-17-24(30)38-19-22(40-25(31)18-16-14-12-1 0-8-6-4-2)20-39-29-28(34)27(33)26(32)23(41-29)21-42(35,36)37/h22-23,26-29,32-34H ,3-21H2,1-2H3,(H,35,36,37)/t22-,23-,26-,27?,28?,29-/m1/s1
SMILES	C(O[C@@H]1O[C@H](CS(=O)(O)=O)[C@@H](O)C(O)C1O)[C@]([H])(OC(CCCCCCCCC)=O)COC(CCCC CCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)