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- ChemComp-DA8: octyl 3-deoxy-2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-xylo-... -

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Basic information

EntryDatabase: PDB chemical components / ID: DA8
NameName: octyl 3-deoxy-2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-xylo-hexopyranoside
Synonyms: Alpha-L-Fucp-(1,2)-Beta-D-3-deoxy-Galp-O(CH2)7CH3

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Chemical information

Composition
Formula: C20H38O9 / Number of atoms: 67 / Formula weight: 422.51 / Formal charge: 0
Others

2rj7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DA8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2RJ7
History
Create componentJan 7, 2008
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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(CCCCCCCC)C2OC(C(O)CC2OC1OC(C)C(O)C(O)C1O)CO
CACTVS 3.341CCCCCCCCO[CH]1O[CH](CO)[CH](O)C[CH]1O[CH]2O[CH](C)[CH](O)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0CCCCCCCCOC1C(CC(C(O1)CO)O)OC2C(C(C(C(O2)C)O)O)O

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)C[C@H]1O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O
OpenEye OEToolkits 1.5.0CCCCCCCCO[C@H]1[C@@H](C[C@H]([C@H](O1)CO)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O

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InChI

InChI 1.03InChI=1S/C20H38O9/c1-3-4-5-6-7-8-9-26-19-14(10-13(22)15(11-21)29-19)28-20-18(25)17(24)16(23)12(2)27-20/h12-25H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18-,19+,20-/m0/s1

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InChIKey

InChI 1.03FBVFDKBCZLMLQT-PPCMOIRNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04octyl 3-deoxy-2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-xylo-hexopyranoside
OpenEye OEToolkits 1.5.0(2S,3S,4R,5S,6S)-2-[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-oxan-3-yl]oxy-6-methyl-oxane-3,4,5-triol

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