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- ChemComp-CEG: 4,6-O-[(1S)-1-carboxyethylidene]-beta-D-glucopyranose -

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Basic information

EntryDatabase: PDB chemical components / ID: CEG
NameName: 4,6-O-[(1S)-1-carboxyethylidene]-beta-D-glucopyranose
Synonyms: 4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-GLUCOSE; 4,6-O-[(1S)-1-carboxyethylidene]-beta-D-glucose;

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Chemical information

Composition
Formula: C9H14O8 / Number of atoms: 31 / Formula weight: 250.203 / Formal charge: 0
Others

1cap

BGC

Type: D-saccharide, beta linking / PDB classification: ATOMS / Three letter code: CEG / Model coordinates PDB-ID: 1CAP / Parent comp.: BGC
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify parent residueJul 17, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
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=C(O)C1(OCC2OC(O)C(O)C(O)C2O1)C
CACTVS 3.341C[C]1(OC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O1)C(O)=O
OpenEye OEToolkits 1.5.0CC1(OCC2C(O1)C(C(C(O2)O)O)O)C(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9+/m1/s1

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InChIKey

InChI 1.03QVVFNJUJKXWFAU-GLPGPYIRSA-N

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SYSTEMATIC NAME

ACDLabs 10.044,6-O-[(1S)-1-carboxyethylidene]-beta-D-glucopyranose
OpenEye OEToolkits 1.5.0(2S,4aR,6R,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid

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PDB-1j0n:
Crystal Structure of Bacillus sp. GL1 Xanthan Lyase that Acts on Side Chains of Xanthan

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