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- BIRD-PRD_900013: sucrose octasulfate -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_900013
StatusStatus: REF ONLY
Namesucrose octasulfate

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BIRD information

TypeOligosaccharide / Substrate analog
Details
  • oligosaccharide with reducing-end-to-reducing-end glycosidic bond
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C12H22O35S8 / Formula weight: 982.802
OthersType: saccharide
History
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=S(=O)(O)OC1C(OC(COS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O)OC2(OC(C(OS(=O)(=O)O)C2OS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O
CACTVS 3.341O[S](=O)(=O)OC[CH]1O[CH](O[C]2(CO[S](O)(=O)=O)O[CH](CO[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]2O[S](O)(=O)=O)[CH](O[S](O)(= O)=O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)OC2(C(C(C(O2)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O )(=O)O

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SMILES CANONICAL

CACTVS 3.341O[S](=O)(=O)OC[C@H]1O[C@H](O[C@]2(CO[S](O)(=O)=O)O[C@H](CO[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@@H]2O[S](O)(=O)=O)[C@H]( O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)OS( =O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C12H22O35S8/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20 )21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,2 3,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

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InChIKey

InChI 1.03WEPNHBQBLCNOBB-UGDNZRGBSA-N

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SYSTEMATIC NAME

ACDLabs 10.041,3,4,6-tetra-O-sulfo-beta-D-fructofuranosyl 2,3,4,6-tetra-O-sulfo-alpha-D-glucopyranoside
OpenEye OEToolkits 1.5.0[(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-4,5-disulfooxy-6-(sulfooxymeth yl)oxan-3-yl] hydrogen sulfate

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