Chemical Components in the PDB

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UU3 : Summary

Code

UU3

One-letter code

X

Molecule name

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

Synonyms

Dehydroascorbic Acid
DHA

Systematic names

ProgramVersionName
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

Formula

C6 H6 O6

Formal charge

0

Molecular weight

174.108 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C(=O)OC(C1=O)C(O)CO
SMILES CACTVS 3.385 OC[CH](O)[CH]1OC(=O)C(=O)C1=O
SMILES OpenEye OEToolkits 1.7.6 C(C(C1C(=O)C(=O)C(=O)O1)O)O
Canonical SMILES CACTVS 3.385 OC[C@H](O)[C@H]1OC(=O)C(=O)C1=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O

IUPAC 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

IUPAC InChI key

SBJKKFFYIZUCET-JLAZNSOCSA-N
UU3

wwPDB Information

Atom count

18 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-15

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned