dehydroascorbic acid   

GtoPdb Ligand ID: 4733

Synonyms: dehydroascorbate
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 100.9
Molecular weight 174.02
XLogP -1.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCC(C1OC(=O)C(=O)C1=O)O
Isomeric SMILES OC[C@@H]([C@H]1OC(=O)C(=O)C1=O)O
InChI InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1
InChI Key SBJKKFFYIZUCET-JLAZNSOCSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione
Synonyms
dehydroascorbate
Database Links
CAS Registry No. 490-83-5 (source: Scifinder)
ChEBI CHEBI:27956
GtoPdb PubChem SID 178101444
PubChem CID 440667
RCSB PDB Ligand UU3
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Search Google for chemicals with the same backbone SBJKKFFYIZUCET
Search UniChem for chemical match using the InChIKey SBJKKFFYIZUCET-JLAZNSOCSA-N
Search UniChem for chemicals with the same backbone SBJKKFFYIZUCET
Wikipedia Dehydroascorbic_acid

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Tocris
L-Dehydroascorbic acid
Cat. No. 5734