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N-Acetyl-D-Talosamine

PubChem CID
57376616
Structure
N-Acetyl-D-Talosamine_small.png
N-Acetyl-D-Talosamine_3D_Structure.png
Molecular Formula
Synonyms
  • N-Acetyl-D-Talosamine
  • 2-Acetamido-2-Deoxy-D-Talopyranose
  • 2-Acetamido-2-Deoxy-D-Talose
  • TalNAc
  • D-TalNAc
Molecular Weight
221.21 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2012-07-13
  • Modify:
    2025-02-01
Description
N-Acetyl-D-Talosamine is an amino sugar.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-Acetyl-D-Talosamine.png

1.2 3D Conformer

2 Biologic Description

1 of 2
SVG Image
SVG Image
WURCS
WURCS=2.0/1,1,0/[u1112h_2*NCC/3=O]/1/
IUPAC Condensed
TalNAc
2 of 2
SVG Image
SVG Image
IUPAC Condensed
TalNAc
LINUCS
[][D-TalpNAc]{}
IUPAC
2-acetamido-2-deoxy-D-talo-hexopyranose

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

N-[(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

3.1.2 InChI

InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6+,7-,8?/m1/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.3 InChIKey

OVRNDRQMDRJTHS-XLSKCSLXSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.4 SMILES

CC(=O)N[C@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C8H15NO6
Computed by PubChem 2.2 (PubChem release 2024.11.20)

3.3 Other Identifiers

3.3.1 CAS

282727-46-2

3.3.2 ChEBI ID

3.3.3 DSSTox Substance ID

3.3.4 KEGG ID

3.3.5 Metabolomics Workbench ID

3.3.6 Nikkaji Number

3.3.7 Wikidata

3.3.8 GlyTouCan Accession

3.4 Synonyms

3.4.1 MeSH Entry Terms

  • 2-acetylamino-2-deoxy-D-talose
  • D-TalNAc
  • N-acetyl-D-talosamine
  • N-acetyltalosamine

3.4.2 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
221.21 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3
Property Value
-1.7
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
221.08993720 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
221.08993720 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
119 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
235
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
4
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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 2021.10.14)

6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 NLM Curated PubMed Citations

7.3 Springer Nature References

7.4 Chemical Co-Occurrences in Literature

7.5 Chemical-Gene Co-Occurrences in Literature

7.6 Chemical-Disease Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

8.4 Chemical-Disease Co-Occurrences in Patents

8.5 Chemical-Gene Co-Occurrences in Patents

9 Classification

9.1 MeSH Tree

9.2 ChEBI Ontology

9.3 EPA DSSTox Classification

9.4 Glycan Naming and Subsumption Ontology (GNOme)

9.5 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. ChEBI
  2. EPA DSSTox
    2-Acetamido-2-deoxy-D-talopyranose
    https://comptox.epa.gov/dashboard/DTXSID80725229
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. GlyTouCan Project
  4. Japan Chemical Substance Dictionary (Nikkaji)
  5. KEGG
    LICENSE
    Academic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial license
    https://www.kegg.jp/kegg/legal.html
  6. Metabolomics Workbench
  7. Springer Nature
  8. Wikidata
    2-Acetamido-2-deoxy-D-talopyranose
    https://www.wikidata.org/wiki/Q82665636
  9. PubChem
  10. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
  11. Glycan Naming and Subsumption Ontology (GNOme)
    GNOme
  12. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  13. PATENTSCOPE (WIPO)
CONTENTS