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- BIRD-PRD_900045: octanoyl-sucrose, esterificated at fructose C6 -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_900045
StatusStatus: REF ONLY
Nameoctanoyl-sucrose, esterificated at fructose C6

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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: C20H36O12 / Formula weight: 468.493
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 12.01C1(C(C(O)C(O)C(CO)O1)O)OC2(CO)C(O)C(O)C(COC(=O)CCCCCCC)O2
CACTVS 3.385CCCCCCCC(=O)OC[CH]1O[C](CO)(O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7CCCCCCCC(=O)OCC1C(C(C(O1)(CO)OC2C(C(C(C(O2)CO)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-15(25)18(28)20(10-22,31-12)32-19-17(27)16(26)14(24)11(8-21)30-19/h11-12 ,14-19,21-22,24-28H,2-10H2,1H3/t11-,12-,14-,15-,16+,17-,18+,19-,20+/m1/s1

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InChIKey

InChI 1.03AWSYOWHJNGZJGU-OASARBKBSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-O-octanoyl-beta-D-fructofuranosyl alpha-D-glucopyranoside
OpenEye OEToolkits 2.0.7[(2~{R},3~{S},4~{S},5~{S})-5-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)o xan-2-yl]oxy-3,4-bis(oxidanyl)oxolan-2-yl]methyl octanoate

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Double mutant PBP2x T338A/M339F from Streptococcus pneumoniae strain R6 at 2.4 A resolution

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Crystal structure of bifunctional methyltransferase YcbY (RlmLK) from Escherichia coli, SAH binding

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