6-O-acetyl-beta-D-glucose
PubChem CID
439780
Structure
Molecular Formula
Synonyms
- 6-O-acetyl-beta-D-glucose
- 6-O-acetyl beta-D-glucose
- 6-monoacetate-beta-D-glucose
- beta-D-glucose 6-monoacetate
- beta-D-glucose-6-monoacetate
Molecular Weight
222.19 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-06-24
- Modify:2024-12-28
Description
6-O-acetyl-beta-D-glucose is 6-O-Acetyl-D-glucose in which the configuration at the anomeric centre is beta.
Chemical Structure Depiction
SVG Image
IUPAC Condensed
b-Glc6Ac
LINUCS
[][b-D-Glcp6Ac]{}
IUPAC
6-O-acetyl-beta-D-gluco-hexopyranose
[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
ILLOJQCWUBEHBA-JAJWTYFOSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C8H14O7
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- 6-O-acetyl-beta-D-glucose
- 6-O-acetyl beta-D-glucose
- 6-monoacetate-beta-D-glucose
- beta-D-glucose 6-monoacetate
- beta-D-glucose-6-monoacetate
- O(6)-acetyl-beta-D-glucopyranose
- CHEBI:62111
- [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate
- ((2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl)methyl acetate
- C02655
- SCHEMBL8668910
- Q27131604
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
222.19 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-2.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
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
222.07395278 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
222.07395278 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
116Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
231
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
5
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 2019.01.04)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Isotope Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=ILLOJQCWUBEHBA-JAJWTYFOSA-N
- ChEBI6-O-acetyl-beta-D-glucosehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62111
- E. coli Metabolome Database (ECMDB)
- Japan Chemical Substance Dictionary (Nikkaji)
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.html
- Metabolomics Workbench6-O-acetyl-beta-D-glucosehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=61999
- Rhea - Annotated Reactions DatabaseLICENSERhea 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
- SpectraBase6-O-Acetyl.alpha.-D-mannosehttps://spectrabase.com/spectrum/DgePDNzAoFl6-O-Acetyl.beta.-D-mannosehttps://spectrabase.com/spectrum/C8v7qWdEVFS
- Wikidata6-O-acetyl-beta-D-glucosehttps://www.wikidata.org/wiki/Q27131604
- PubChem
- Glycan Naming and Subsumption Ontology (GNOme)GNOme
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 391024241https://pubchem.ncbi.nlm.nih.gov/substance/391024241
- NCBI
CONTENTS