salicyluric beta-D-glucuronide
PubChem CID
121596205
Structure
Molecular Formula
Synonyms
- salicyluric beta-D-glucuronide
- salicyluric glucuronide
- Salicyluric-glucuronide
- CHEBI:133026
- 1-O-salicyluroyl-beta-D-glucuronic acid
Molecular Weight
371.30 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2016-09-14
- Modify:2025-01-18
Description
Salicyluric beta-D-glucuronide is a carboxylic ester resulting from the formal condensation of the carboxy group of salicyluric acid with the anomeric hydroxy group of beta-D-glucuronic acid. It is a beta-D-glucosiduronic acid and an O-acyl carbohydrate. It is functionally related to a salicyluric acid. It is a conjugate acid of a salicyluric beta-D-glucuronide(1-).
Chemical Structure Depiction
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2-hydroxybenzoyl)amino]acetyl]oxyoxane-2-carboxylic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C15H17NO10/c17-7-4-2-1-3-6(7)13(22)16-5-8(18)25-15-11(21)9(19)10(20)12(26-15)14(23)24/h1-4,9-12,15,17,19-21H,5H2,(H,16,22)(H,23,24)/t9-,10-,11+,12-,15+/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
OEPADIDIUZTYOX-QKZHPOIUSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C1=CC=C(C(=C1)C(=O)NCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C15H17NO10
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
371.30 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-0.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
371.08524574 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
371.08524574 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
183 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
541
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)
Pharmaceuticals -> Metabolite of Carbasalate calcium
S113 | SWISSPHARMA24 | 2024 Swiss Pharmaceutical List with Metabolites | DOI:10.5281/zenodo.10501043
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 Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Disease
References
Disease
Colorectal cancer
References
Silke Matysik, Caroline Ivanne Le Roy, Gerhard Liebisch, Sandrine Paule Claus. Metabolomics of fecal samples: A practical consideration. Trends in Food Science & Technology. Vol. 57, Part B, Nov. 2016, p.244-255: http://www.sciencedirect.com/science/article/pii/S0924224416301984
- ChEBISalicyluric beta-D-glucuronidehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:133026
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citingSalicyluric beta-D-glucuronidehttp://www.hmdb.ca/metabolites/HMDB0240252
- Metabolomics WorkbenchSalicyluric glucuronidehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=199716
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/Salicyluric-glucuronideNORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- Wikidata(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2-hydroxybenzoyl)amino]acetyl]oxyoxane-2-carboxylic acidhttps://www.wikidata.org/wiki/Q76854664
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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