| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 04:36:22 UTC |
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| Update Date | 2016-11-09 01:15:39 UTC |
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| Accession Number | CHEM017755 |
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| Identification |
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| Common Name | D-Glucuronolactone |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - FooDB Chemicals
- ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| D-Glucurone | HMDB | | D-Glucuronic acid | HMDB | | D-Glucuronic acid lactone | HMDB | | D-glucurono-3,6-Lactone | HMDB | | D-Glucuronolactone | HMDB | | Dicurone | HMDB | | glucofuranurono-6,3-Lactone | HMDB | | Glucoxy | HMDB | | Glucurolactone | HMDB | | Glucuron | HMDB | | Glucurone | HMDB | | Glucuronic acid lactone | HMDB | | Glucuronolactone | HMDB | | Glucuronosan | HMDB | | Gluronsan | HMDB | | Glycurone | HMDB | | Guronsan | HMDB | | Reulatt s.s. | HMDB |
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| Chemical Formula | C6H8O6 |
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| Average Molecular Mass | 176.124 g/mol |
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| Monoisotopic Mass | 176.032 g/mol |
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| CAS Registry Number | 32449-92-6 |
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| IUPAC Name | (3R,3aR,5R,6R,6aR)-3,5,6-trihydroxy-hexahydrofuro[3,2-b]furan-2-one |
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| Traditional Name | (3R,3aR,5R,6R,6aR)-3,5,6-trihydroxy-tetrahydro-3H-furo[3,2-b]furan-2-one |
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| SMILES | O[C@@H]1O[C@@H]2[C@@H](O)C(=O)O[C@@H]2[C@H]1O |
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| InChI Identifier | InChI=1S/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H/t1-,2-,3-,4-,5-/m1/s1 |
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| InChI Key | OGLCQHRZUSEXNB-WHDMSYDLSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as isosorbides. These are organic polycyclic compounds containing an isosorbide(1,4-Dianhydrosorbitol) moiety, which consists of two -oxolan-3-ol rings. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Furofurans |
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| Sub Class | Isosorbides |
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| Direct Parent | Isosorbides |
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| Alternative Parents | |
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| Substituents | - Isosorbide
- Gamma butyrolactone
- Monosaccharide
- Tetrahydrofuran
- Carboxylic acid ester
- Hemiacetal
- Lactone
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Polyol
- Carboxylic acid derivative
- Oxacycle
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-054o-9300000000-ef88fbef84e17d8ed748 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive | splash10-008a-4196000000-fcc76e659396761f2af0 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0900000000-0eff9b2e7506d5b5a56c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056r-1900000000-d1ad382f01f0d42e4d4f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0c00-9600000000-e8dfa6f5abce8bd65c80 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-1900000000-b0d05d510f946ae0a2f0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056r-1900000000-0a93ee6467e8641430d9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0r04-9200000000-2b58da5e3c60b6bf452a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0900000000-271e9efdb4dfcb70a403 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ufr-3900000000-a01bf3f9edf2268ead68 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001m-9400000000-0e2503f4cd730a8402fd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-a0599d18157aa7371b07 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9600000000-3bac8be32b0aac93f8fa | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9200000000-8e1918514014e0eade36 | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 2D NMR | [1H,13C] 2D NMR Spectrum | Not Available | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0006355 |
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| FooDB ID | FDB023903 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | 2216733 |
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| BioCyc ID | CPD-526 |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | 2006482 |
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| ChEBI ID | 18268 |
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| PubChem Compound ID | 2724333 |
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| Kegg Compound ID | C02670 |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | | 1. Hiroto Chaen, Toshiki Tsuchioka, Tadashi Yamaguchi, Kunihiko Yuuen. Process for producing D-glucuronolactone. 1998, Eur. Pat. Appl. EP0864580A2 | | 2. Hiroto Chaen, Toshiki Tsuchioka, Tadashi Yamaguchi, Kunihiko Yuuen. Process for producing D-glucuronolactone. 1998, Eur. Pat. Appl. EP0864580A2 | | 3. DEMOEN P, JANSSEN P, VAN DE KEERE B, ZIVKOVIC D: On the metabolic fate of isoniazide (I.N.H.) and its N2-Dglucuronolactone derivate (I.N.H.G.) (1) in man. Arch Int Pharmacodyn Ther. 1954 Aug 1;98(4):427-36. |
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