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	LMGL05019K3Y
Common Name	SQDG(13:0/11:0)
Systematic Name	1-tridecanoyl,2-undecanoyl-3-(6'-sulfo-α-D-quinovosyl)-sn-glycerol
Synonyms	SQDG(24:0); SQDG(11:0_13:0)
Exact Mass	682.3962 (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	C33H62O12S
Category	Glycerolipids [GL]
Main Class	Glycosyldiradylglycerols [GL05]
Sub Class	Glycosyldiacylglycerols [GL0501]
PubChem Compound ID (CID)	-
InChIKey	WQTZJDFGVKVQOT-FHCCFQRYSA-N
InChI	InChI=1S/C33H62O12S/c1-3-5-7-9-11-13-14-16-17-19-21-28(34)42-23-26(44-29(35)22-2 0-18-15-12-10-8-6-4-2)24-43-33-32(38)31(37)30(36)27(45-33)25-46(39,40)41/h26-27, 30-33,36-38H,3-25H2,1-2H3,(H,39,40,41)/t26-,27-,30-,31?,32?,33-/m1/s1
SMILES	C(O[C@@H]1O[C@H](CS(=O)(O)=O)[C@@H](O)C(O)C1O)[C@]([H])(OC(CCCCCCCCCC)=O)COC(CCC CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)