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- ChemComp-UU3: (5R)-5-[(1S)-1,2-bis(oxidanyl)ethyl]oxolane-2,3,4-trione -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: UU3
NameName: (5R)-5-[(1S)-1,2-bis(oxidanyl)ethyl]oxolane-2,3,4-trione
Synonyms: Dehydroascorbic Acid; DHA

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Chemical information

Composition
Formula: C6H6O6 / Number of atoms: 18 / Formula weight: 174.108 / Formal charge: 0
Others

4wix
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UU3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WIX
History
Create componentOct 15, 2014
Modify synonymsDec 11, 2014
Initial releaseMar 22, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChemicalBook / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01O=C1C(=O)OC(C1=O)C(O)CO
CACTVS 3.385OC[CH](O)[CH]1OC(=O)C(=O)C1=O
OpenEye OEToolkits 1.7.6C(C(C1C(=O)C(=O)C(=O)O1)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H](O)[C@H]1OC(=O)C(=O)C1=O
OpenEye OEToolkits 1.7.6C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O

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InChI

InChI 1.03InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1

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InChIKey

InChI 1.03SBJKKFFYIZUCET-JLAZNSOCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R)-5-[(1S)-1,2-dihydroxyethyl]furan-2,3,4(5H)-trione (non-preferred name)
OpenEye OEToolkits 1.7.6(5R)-5-[(1S)-1,2-bis(oxidanyl)ethyl]oxolane-2,3,4-trione

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PDB entries

Showing all 1 items

PDB-5mye:
Solution structure of C20S variant of Dehydroascorbate reductase 3A from Populus trichocarpa in complex with dehydroascorbic acid.

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