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alpha-D-galactosyl-(1->3)-D-galactose

PubChem CID
16219440
Structure
alpha-D-galactosyl-(1->3)-D-galactose_small.png
alpha-D-galactosyl-(1->3)-D-galactose_3D_Structure.png
Molecular Formula
Synonyms
  • dialphaGal
  • Bdi-epitope
  • Galalpha,3Gal
  • galalpha1,3gal
  • Galalpha1-3Gal
Molecular Weight
342.30 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-07-16
  • Modify:
    2024-12-28
Description
Alpha-D-galactosyl-(1->3)-D-galactose is a galactobiose comprising an alpha-D-galactopyranose residue and a D-galactopyranose residue joined via an alpha-(1->3) linkage. It has a role as an antigen, an epitope and a carbohydrate allergen.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
alpha-D-galactosyl-(1->3)-D-galactose.png

1.2 3D Conformer

2 Biologic Description

1 of 2
SVG Image
SVG Image
IUPAC Condensed
Gal(a1-3)Gal
LINUCS
[][D-Galp]{[(3+1)][a-D-Galp]{}}
IUPAC
alpha-D-galacto-hexopyranosyl-(1->3)-D-galacto-hexopyranose
2 of 2
GlyGen Motifs
a-Gal antigen (is not reducing end)
Permethylated Mass
Monosaccharide Composition

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(3R,4S,5S,6R)-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10+,11?,12-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

QIGJYVCQYDKYDW-SDOYDPJRSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

3.2 Molecular Formula

C12H22O11
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Other Identifiers

3.3.1 CAS

3.3.2 ChEBI ID

3.3.3 DSSTox Substance ID

3.3.4 Metabolomics Workbench ID

3.3.5 Nikkaji Number

3.3.6 Wikidata

3.4 Synonyms

3.4.1 MeSH Entry Terms

  • 3-O-alpha-D-galactosylgalactose
  • Gal alpha(1,3)Gal
  • Gal-1-3-Gal
  • Gal-alpha-1-3-Gal
  • galactose alpha 1-3 galactose
  • galactosyl-(1-3)galactose
  • galactosyl-(1-3)galactose, (beta-D)-isomer
  • galactosyl-alpha-(1-3)galactose
  • Galalpha(1,3)Gal
  • Galalpha1-3Gal

3.4.2 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
342.30 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-4.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
342.11621151 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
342.11621151 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
190Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 3.4.6.11 (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
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 2019.01.04)

6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 NLM Curated PubMed Citations

7.3 Chemical Co-Occurrences in Literature

7.4 Chemical-Gene Co-Occurrences in Literature

7.5 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 Taxonomy

A metabolome atlas of the aging mouse brain. Nat Commun. 2021 Oct 15;12(1):6021. DOI:10.1038/s41467-021-26310-y. PMID:34654818; PMCID:PMC8519999.
The Metabolome Atlas of the Aging Mouse Brain: https://mouse.atlas.metabolomics.us

10 Classification

10.1 MeSH Tree

10.2 ChEBI Ontology

10.3 EPA DSSTox Classification

10.4 Glycan Naming and Subsumption Ontology (GNOme)

10.5 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    3-O-α-D-Galactopyranosyl-D-galactopyranose
    https://commonchemistry.cas.org/detail?cas_rn=7313-98-6
  2. EPA DSSTox
    3-O-alpha-D-Galactopyranosyl-D-galactopyranose
    https://comptox.epa.gov/dashboard/DTXSID501045270
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. ChEBI
  4. GlyGen
  5. Japan Chemical Substance Dictionary (Nikkaji)
  6. Metabolomics Workbench
  7. West Coast Metabolomics Center-UC Davis
    3alpha-Galactobiose
  8. Wikidata
    alpha-D-galactosyl-(1->3)-D-galactose
    https://www.wikidata.org/wiki/Q5517836
  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