| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 00:23:26 UTC |
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| Update date | 2015-07-21 06:57:29 UTC |
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| Primary ID | FDB023025 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Galactonolactone |
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| Description | Galactonolactone has been determined in human urine by reversed-phase HPLC for the specific evaluation of metabolic by-products in the urine of galactosemic patients and based on the simultaneous determination of gluconolactone, galactonolactone and galactitol. (PMID: 1797843)
Patients with galactose-1-phosphate uridyltransferase (GALT) deficiency, given a load of galactose have been shown to excrete six times as much galactonate in their urine as normal subjects exposed to the same experimental conditions. The production of galactonate occurs through the activity of a soluble NAD+-dependent galactose dehydrogenase, catalyzing the conversion of galactose to D-galactonolactone (D-galactose: NAD+ oxidoreductase, EC 1.1.1.48). (OMMBID) [HMDB] |
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| CAS Number | 2426-46-2 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C6H10O6 |
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| IUPAC name | (3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxepan-2-one |
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| InChI Identifier | InChI=1S/C6H10O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-5,7-10H,1H2/t2-,3+,4+,5-/m1/s1 |
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| InChI Key | WTXGYGWMPUGBAL-MGCNEYSASA-N |
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| Isomeric SMILES | O[C@@H]1COC(=O)[C@H](O)[C@@H](O)[C@H]1O |
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| Average Molecular Weight | 178.14 |
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| Monoisotopic Molecular Weight | 178.047738052 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Lactones |
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| Sub Class | Not Available |
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| Direct Parent | Lactones |
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| Alternative Parents | |
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| Substituents | - Caprolactone
- Oxepane
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Oxacycle
- Polyol
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Biological location: Source: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | Galactonolactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-06rl-9400000000-9e4502053b3fe09f123e | Spectrum | | Predicted GC-MS | Galactonolactone, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0kou-3279300000-1418a34fa3efbbb205d1 | Spectrum | | Predicted GC-MS | Galactonolactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01t9-0900000000-685a5dbb4f8a7102dcc5 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03fr-2900000000-83611a0f9b640623ac24 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9200000000-fbfa10412acfeb6c4811 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-1900000000-61baef021fc455ee67ea | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056r-2900000000-9c6963bd735f92051d97 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9100000000-4f71f72cc2972d6c238b | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0900000000-4af21996c208dcba14ab | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03fu-9500000000-ac5d2741d49de16a664a | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0btc-9000000000-0a9b1531d89f4242cbcb | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-1900000000-9622261df6835436c4f0 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0abc-9200000000-3d5e0ea9ad8151fc6cc0 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9000000000-8c8e168512fbb0f52fa3 | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 133098 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C03383 |
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| Pubchem Compound ID | 151006 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 15895 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB02541 |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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