6-O-Galloylglucose
PubChem CID
128839
Structure
Molecular Formula
Synonyms
- 6-O-Galloylglucose
- 13186-19-1
- 6-O-Galloyl-D-glucose
- D-Glucose, 6-gallate
- [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 3,4,5-trihydroxybenzoate
Molecular Weight
332.26 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-08
- Modify:2025-01-11
Description
6-O-Galloylglucose has been reported in Combretum indicum, Nuphar japonica, and other organisms with data available.
Chemical Structure Depiction
SVG Image
IUPAC Condensed
galloyl(-6)aldehydo-Glc
LINUCS
[][aldehydo-D-Glc]{[(6+1)][Ogalloyl]{}}
IUPAC
6-O-galloyl-aldehydo-D-gluco-hexose
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 3,4,5-trihydroxybenzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C13H16O10/c14-3-8(17)11(20)12(21)9(18)4-23-13(22)5-1-6(15)10(19)7(16)2-5/h1-3,8-9,11-12,15-21H,4H2/t8-,9+,11+,12+/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
SMZJCCHIPATQCN-LUTQBAROSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C13H16O10
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 6-O-galloyl-D-glucose
- 6-O-galloylglucose
- 6-O-galloylglucose, (beta-D-pyranose)-isomer
- 6-O-galloylglucose, (D-pyranose)-isomer
- 6-O-Galloylglucose
- 13186-19-1
- 6-O-Galloyl-D-glucose
- D-Glucose, 6-gallate
- [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 3,4,5-trihydroxybenzoate
- D-Glucose, 6-(3,4,5-trihydroxybenzoate)
- ((2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl) 3,4,5-trihydroxybenzoate
- SCHEMBL3228891
- CHEMBL1221848
- DTXSID30927372
- 6-O-(3,4,5-Trihydroxybenzoyl)hexose
- (2R,3R,4S,5R)-2,3,4,5-TETRAHYDROXY-6-OXOHEXYL 3,4,5-TRIHYDROXYBENZOATE
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
332.26 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-2.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
332.07434670 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
332.07434670 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
185 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
390
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
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 Stereo Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Stereo Count
Same Parent, Isotope Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=SMZJCCHIPATQCN-LUTQBAROSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/6-O-Galloyl-D-glucosehttps://commonchemistry.cas.org/detail?cas_rn=13186-19-1
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox6-O-(3,4,5-Trihydroxybenzoyl)hexosehttps://comptox.epa.gov/dashboard/DTXSID30927372CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- KNApSAcK Species-Metabolite Database
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/6-O-Galloylglucosehttps://www.wikidata.org/wiki/Q82901996LOTUS Treehttps://lotus.naturalproducts.net/
- Natural Product Activity and Species Source (NPASS)
- Springer Nature
- Wikidata6-O-(3,4,5-Trihydroxybenzoyl)hexosehttps://www.wikidata.org/wiki/Q82901996
- 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.html6-O-galloylglucosehttps://www.ncbi.nlm.nih.gov/mesh/67087111
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388920147https://pubchem.ncbi.nlm.nih.gov/substance/388920147
CONTENTS