In-Silico Structure Database (LMISSD)

Common Name
SQDG(39:0/18:2(6Z,9Z))
Systematic Name
1-nonatriacontanoyl,2-(6Z,9Z-octadecadienoyl)-3-(6'-sulfo-α-D-quinovosyl)-sn-glycerol
LM ID
LMGL05019P6R
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1140.881352
Formula
C66H124O12S
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Glycosyldiradylglycerols [GL05]
Glycosyldiacylglycerols [GL0501]

String Representations

InChiKey (Click to copy)
XCWMNPCFVOVPCE-QFQSDEKYSA-N
InChi (Click to copy)
InChI=1S/C66H124O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-42-44-46-48-50-52-54-61(67)75-56-59(57-76-66-65(71)64(70)63(69)60(78-66)58-79(72,73)74)77-62(68)55-53-51-49-47-45-43-40-18-16-14-12-10-8-6-4-2/h18,40,45,47,59-60,63-66,69-71H,3-17,19-39,41-44,46,48-58H2,1-2H3,(H,72,73,74)/b40-18-,47-45-/t59-,60-,63-,64?,65?,66-/m1/s1
SMILES (Click to copy)
C(O[C@@H]1O[C@H](CS(=O)(O)=O)[C@@H](O)C(O)C1O)[C@]([H])(OC(CCCC/C=C\C/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases