(2S,3R,4S,5S,6R)-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
PubChem CID
71306906
Structure
Molecular Formula
Synonyms
- 68424-04-4
- (2S,3R,4S,5S,6R)-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
- ISOMALTOSE
- 6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
- DLRVVLDZNNYCBX-KNHCDGMMSA-N
Molecular Weight
342.30 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2013-05-09
- Modify:2025-01-18
Description
Isomaltose is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
A disaccharide consisting of two glucose units in an alpha (1-6) glycosidic linkage.
See also: Polydextrose (annotation moved to).
Chemical Structure Depiction
SVG Image
IUPAC Condensed
Glc(?1-6)a-Glc
LINUCS
[][a-D-Glcp]{[(6+1)][D-Glcp]{}}
IUPAC
D-gluco-hexopyranosyl-(1->6)-alpha-D-gluco-hexopyranose
(2S,3R,4S,5S,6R)-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12?/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
DLRVVLDZNNYCBX-KNHCDGMMSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C([C@@H]1[C@H]([C@@H]([C@H](C(O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O)O)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C12H22O11
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Isomaltose
- 68424-04-4
- (2S,3R,4S,5S,6R)-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
- ISOMALTOSE
- 6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
- DLRVVLDZNNYCBX-KNHCDGMMSA-N
- AKOS037643358
- AS-15284
- (2S,3R,4S,5S,6R)-6-({[(3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}METHYL)OXANE-2,3,4,5-TETROL
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
342.30 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-4.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
342.11621151 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
342.11621151 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
190 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
382
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
9
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)
Humectant
S13 | EUCOSMETICS | Combined Inventory of Ingredients Employed in Cosmetic Products (2000) and Revised Inventory (2006) | DOI:10.5281/zenodo.2624118
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
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Polydextrose (annotation moved to)
JECFA Functional Classes
THICKENER;
Chemical Name
POLYDEXTROSES
Evaluation Year
1987
ADI
NOT SPECIFIED
Report
Tox Monograph
THICKENER; -> JECFA Functional Classes
Cosmetics -> Humectant
S13 | EUCOSMETICS | Combined Inventory of Ingredients Employed in Cosmetic Products (2000) and Revised Inventory (2006) | DOI:10.5281/zenodo.2624118
- E. coli Metabolome Database (ECMDB)
- Joint FAO/WHO Expert Committee on Food Additives (JECFA)LICENSEPermission from WHO is not required for the use of WHO materials issued under the Creative Commons Attribution-NonCommercial-ShareAlike 3.0 Intergovernmental Organization (CC BY-NC-SA 3.0 IGO) licence.https://www.who.int/about/policies/publishing/copyright
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- 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 Workbench
- NIPH Clinical Trials Search of Japan
- WikipediaIsomaltosehttps://en.wikipedia.org/wiki/Isomaltose
- 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
- PubChem
- GHS Classification (UNECE)GHS Classification Treehttp://www.unece.org/trans/danger/publi/ghs/ghs_welcome_e.html
- Glycan Naming and Subsumption Ontology (GNOme)GNOme
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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