2,4,6/3,5-Pentahydroxycyclohexanone
PubChem CID
439294
Structure
Molecular Formula
Synonyms
- Scyllo-inosose
- Inosose
- myo-2-Inosose
- 2-Inosose
- 2,4,6/3,5-Pentahydroxycyclohexanone
Molecular Weight
178.14 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2004-09-16
- Modify:2025-01-11
Description
Myo-inosose-5 is a pentahydroxycyclohexanone that is cyclohexanone having five hydroxy groups located at positions 2, 3, 4, 5 and 6 (the (2R,3S,4r,5R,6S)-diastereomer). It is the resulting product of the oxidation of C-5 of myo-inositol catalyzed by a putative myo-inositol dehydrogenase Hyg17. It is functionally related to a myo-inositol.
Chemical Structure Depiction
(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexan-1-one
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1?,2-,3+,4+,5-
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
VYEGBDHSGHXOGT-ZLIBEWLCSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
[C@H]1([C@H](C(=O)[C@H]([C@@H](C1O)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C6H10O6
Computed by PubChem 2.2 (PubChem release 2024.11.20)
488-64-2
- inosose
- myo-2-inosose
- myo-inosose
- myo-inosose-2
- Scyllo-inosose
- Inosose
- myo-2-Inosose
- 2-Inosose
- 2,4,6/3,5-Pentahydroxycyclohexanone
- 488-64-2
- myo-Inosose-5
- (2r,3s,4s,5r,6s)-2,3,4,5,6-Pentahydroxycyclohexanone
- Myo-inosose
- Myo-inosose-2
- ISE
- NSC 55547
- 2-keto-myo-inositol
- Inosose; Myo-inosose
- 2-keto-scyllo-inositol
- SCHEMBL4363795
- SCHEMBL12858507
- CHEBI:17811
- CHEBI:81197
- (2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexan-1-one
- VYEGBDHSGHXOGT-ZLIBEWLCSA-N
- C00691
- C17577
- Q27102637
- Q27155143
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
178.14 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
-3.3
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
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
178.04773803 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
178.04773803 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
118 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
174
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
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 2021.10.14)
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 Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Protein Structures Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=VYEGBDHSGHXOGT-HYFGLKJPSA-N
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=VYEGBDHSGHXOGT-ZLIBEWLCSA-N
- ChEBI
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- 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 Workbench2,4,6/3,5-pentahydroxycyclohexanonehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=51051
- Protein Data Bank in Europe (PDBe)
- 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
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks 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
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 391064725https://pubchem.ncbi.nlm.nih.gov/substance/391064725SID 402743132https://pubchem.ncbi.nlm.nih.gov/substance/402743132
CONTENTS