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2-Dehydro-D-xylonate

PubChem CID
16069995
Structure
2-Dehydro-D-xylonate_small.png
2-Dehydro-D-xylonate_3D_Structure.png
Molecular Formula
Synonyms
  • 2-Dehydro-D-xylonate
  • D-threo-pent-2-ulosonate
  • CHEBI:28326
  • (3S,4R)-3,4,5-trihydroxy-2-oxopentanoate
  • Q27103640
Molecular Weight
163.11 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-05-31
  • Modify:
    2024-12-07
Description
2-dehydro-D-xylonate is a ketoaldonate and a member of xylonates. It is functionally related to a D-xylonate. It is a conjugate base of a D-xylulosonic acid.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Dehydro-D-xylonate.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
keto-D-thrPen2ulo-onic
LINUCS
[][keto-D-thrPen2ulo-onic]{}
IUPAC
D-threo-pent-2-ulosonic acid

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(3S,4R)-3,4,5-trihydroxy-2-oxopentanoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h2-3,6-8H,1H2,(H,10,11)/p-1/t2-,3+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

NKOHBIIOWAKHMF-GBXIJSLDSA-M
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

C([C@H]([C@@H](C(=O)C(=O)[O-])O)O)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

3.2 Molecular Formula

C5H7O6-
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Other Identifiers

3.3.1 ChEBI ID

3.3.2 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
163.11 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-1.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
163.02426294 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
163.02426294 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
118Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
11
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
-1
Reference
Computed by PubChem
Property Name
Complexity
Property Value
159
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)

6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

8 Classification

8.1 ChEBI Ontology

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

CONTENTS