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	LMGL05019KW7
Common Name	SQDG(10:0/15:1(9Z))
Systematic Name	1-decanoyl,2-(9Z-pentadecenoyl)-3-(6'-sulfo-α-D-quinovosyl)-sn-glycerol
Synonyms	SQDG(25:1); SQDG(10:0_15:1)
Exact Mass	694.3962 (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	C34H62O12S
Category	Glycerolipids [GL]
Main Class	Glycosyldiradylglycerols [GL05]
Sub Class	Glycosyldiacylglycerols [GL0501]
PubChem Compound ID (CID)	-
InChIKey	GPMWOAZRILMGKT-OHMKLLRKSA-N
InChI	InChI=1S/C34H62O12S/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-30(36)45-27(24-43-29(3 5)22-20-18-16-10-8-6-4-2)25-44-34-33(39)32(38)31(37)28(46-34)26-47(40,41)42/h11- 12,27-28,31-34,37-39H,3-10,13-26H2,1-2H3,(H,40,41,42)/b12-11-/t27-,28-,31-,32?,3 3?,34-/m1/s1
SMILES	C(O[C@@H]1O[C@H](CS(=O)(O)=O)[C@@H](O)C(O)C1O)[C@]([H])(OC(CCCCCCC/C=C\CCCCC)=O) COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)