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	LMGL05019KW1
Common Name	SQDG(10:0/11:0)
Systematic Name	1-decanoyl,2-undecanoyl-3-(6'-sulfo-α-D-quinovosyl)-sn-glycerol
Synonyms	SQDG(21:0); SQDG(10:0_11:0)
Exact Mass	640.3493 (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	C30H56O12S
Category	Glycerolipids [GL]
Main Class	Glycosyldiradylglycerols [GL05]
Sub Class	Glycosyldiacylglycerols [GL0501]
PubChem Compound ID (CID)	-
InChIKey	PAYPUKSMQPLHQZ-WFIPGWLBSA-N
InChI	InChI=1S/C30H56O12S/c1-3-5-7-9-11-13-15-17-19-26(32)41-23(20-39-25(31)18-16-14-1 2-10-8-6-4-2)21-40-30-29(35)28(34)27(33)24(42-30)22-43(36,37)38/h23-24,27-30,33- 35H,3-22H2,1-2H3,(H,36,37,38)/t23-,24-,27-,28?,29?,30-/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 CCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)