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Cellotetraose

PubChem CID
439626
Structure
Cellotetraose_small.png
Cellotetraose_3D_Structure.png
Molecular Formula
Synonyms
  • Cellotetraose
  • D-(+)-Cellotetraose
  • 38819-01-1
  • D-Cellotetraose
  • CHEBI:62974
Molecular Weight
666.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-06-24
  • Modify:
    2025-01-18
Description
Cellotetraose is a glucotetrose comprised of four D-glucose residues connected by beta(1->4) linkages.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Cellotetraose.png

1.2 3D Conformer

2 Biologic Description

1 of 2
SVG Image
SVG Image
IUPAC Condensed
Glc(b1-4)Glc(b1-4)Glc(b1-4)Glc
LINUCS
[][D-Glcp]{[(4+1)][b-D-Glcp]{[(4+1)][b-D-Glcp]{[(4+1)][b-D-Glcp]{}}}}
IUPAC
beta-D-gluco-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranosyl-(1->4)-D-gluco-hexopyranose
2 of 2
Permethylated Mass
Monosaccharide Composition

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22+,23+,24+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

LUEWUZLMQUOBSB-YQGOCCRESA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C24H42O21
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3.3 Other Identifiers

3.3.1 CAS

38819-01-1

3.3.2 ChEBI ID

3.3.3 DrugBank ID

3.3.4 KEGG ID

3.3.5 Metabolomics Workbench ID

3.3.6 Wikidata

3.4 Synonyms

3.4.1 MeSH Entry Terms

  • cellotetraose
  • cellotetrose

3.4.2 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
666.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
21
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
666.22185834 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
666.22185834 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
348 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
45
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
918
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
19
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)

4.2 Experimental Properties

4.2.1 Collision Cross Section

194.74 Ų [M-H]- [CCS Type: DT; Method: stepped-field]

225 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field]

6 Chemical Vendors

7 Pharmacology and Biochemistry

7.1 Biochemical Reactions

8 Safety and Hazards

8.1 Regulatory Information

New Zealand EPA Inventory of Chemical Status
D-Glucose, O-.beta.-D-glucopyranosyl-(1→4)-O-.beta.-D-glucopyranosyl-(1→4)-O-.beta.-D-glucopyranosyl-(1→4)-: Does not have an individual approval but may be used under an appropriate group standard

9 Literature

9.1 Consolidated References

9.2 NLM Curated PubMed Citations

9.3 Springer Nature References

9.4 Chemical Co-Occurrences in Literature

9.5 Chemical-Gene Co-Occurrences in Literature

9.6 Chemical-Disease Co-Occurrences in Literature

10 Patents

10.1 Depositor-Supplied Patent Identifiers

10.2 WIPO PATENTSCOPE

10.3 Chemical Co-Occurrences in Patents

10.4 Chemical-Disease Co-Occurrences in Patents

10.5 Chemical-Gene Co-Occurrences in Patents

11 Classification

11.1 MeSH Tree

11.2 ChEBI Ontology

11.3 CCSBase Classification

11.4 Glycan Naming and Subsumption Ontology (GNOme)

11.5 MolGenie Organic Chemistry Ontology

12 Information Sources

  1. CCSbase
    CCSbase Classification
    https://ccsbase.net/
  2. ChEBI
  3. DrugBank
    LICENSE
    Creative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)
    https://www.drugbank.ca/legal/terms_of_use
  4. New Zealand Environmental Protection Authority (EPA)
    LICENSE
    This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International licence.
    https://www.epa.govt.nz/about-this-site/general-copyright-statement/
    D-Glucose, O-.beta.-D-glucopyranosyl-(1→4)-O-.beta.-D-glucopyranosyl-(1→4)-O-.beta.-D-glucopyranosyl-(1→4)-
    https://www.epa.govt.nz/industry-areas/hazardous-substances/guidance-for-importers-and-manufacturers/hazardous-substances-databases/
  5. GlyGen
  6. 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
  7. Metabolomics Workbench
  8. Rhea - Annotated Reactions Database
    LICENSE
    Rhea has chosen to apply the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/). This means that you are free to copy, distribute, display and make commercial use of the database in all legislations, provided you credit (cite) Rhea.
    https://www.rhea-db.org/help/license-disclaimer
  9. Springer Nature
  10. Wikidata
  11. PubChem
  12. 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
  13. Glycan Naming and Subsumption Ontology (GNOme)
    GNOme
  14. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  15. PATENTSCOPE (WIPO)
  16. NCBI
CONTENTS