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- BIRD-PRD_900091: 6-butanoyl-trehalose -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_900091
StatusStatus: REF ONLY
Name6-butanoyl-trehalose

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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: C16H28O12 / Formula weight: 412.386
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 12.01C2(OC1C(C(O)C(O)C(COC(=O)CCC)O1)O)C(O)C(C(C(O2)CO)O)O
CACTVS 3.385CCCC(=O)OC[CH]1O[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.9.2CCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.9.2CCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C16H28O12/c1-2-3-8(18)25-5-7-10(20)12(22)14(24)16(27-7)28-15-13(23)11(21)9(19)6(4-17)26-15/h6-7,9-17,19-24H,2- 5H2,1H3/t6-,7-,9-,10-,11+,12+,13-,14-,15-,16-/m1/s1

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InChIKey

InChI 1.03ABZAHDFZCAECDK-IIICIJGYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-O-butanoyl-alpha-D-glucopyranosyl alpha-D-glucopyranoside
OpenEye OEToolkits 1.9.2[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl ]methyl butanoate

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PDB entries

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PDB-4zrv:
Structure of cow mincle CRD complexed with trehalose mono butyrate

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