Record Information |
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Version | 1.0 |
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Creation date | 2015-05-07 18:53:42 UTC |
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Update date | 2019-11-26 03:21:40 UTC |
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Primary ID | FDB030249 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1-kestotriose |
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Description | 1-kestose, also known as 1f-beta-D-fructosylsucrose or [beta-D-fru-(2->1)]2-alpha-D-glup, is a member of the class of compounds known as oligosaccharides. Oligosaccharides are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 1-kestose is soluble (in water) and a very weakly acidic compound (based on its pKa). 1-kestose can be found in a number of food items such as german camomile, nance, amaranth, and european plum, which makes 1-kestose a potential biomarker for the consumption of these food products. 1-kestose can be found primarily in prostate Tissue, as well as in human prostate tissue. Moreover, 1-kestose is found to be associated with prostate cancer. |
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CAS Number | 470-69-9 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C18H32O16 |
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IUPAC name | (2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-2-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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InChI Identifier | InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 |
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InChI Key | VAWYEUIPHLMNNF-OESPXIITSA-N |
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Isomeric SMILES | OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O |
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Average Molecular Weight | 504.4371 |
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Monoisotopic Molecular Weight | 504.169034976 |
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Classification |
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Description | Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Oligosaccharides |
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Alternative Parents | |
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Substituents | - Oligosaccharide
- C-glycosyl compound
- Glycosyl compound
- O-glycosyl compound
- Ketal
- Oxane
- Tetrahydrofuran
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Alcohol
- Primary alcohol
- Hydrocarbon derivative
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Process | Naturally occurring process: |
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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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GC-MS | 1-kestotriose, non-derivatized, GC-MS Spectrum | splash10-014i-0952000000-9946115a2f913b49d663 | Spectrum | GC-MS | 1-kestotriose, non-derivatized, GC-MS Spectrum | splash10-014i-0952000000-9946115a2f913b49d663 | Spectrum | Predicted GC-MS | 1-kestotriose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-007c-4302900000-920704a446c55d3dfac0 | Spectrum | Predicted GC-MS | 1-kestotriose, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00lr-3413149000-dab0709a8c79fb419463 | 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 | splash10-01r6-0409000000-50b503861bcb97c0f028 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03gi-0902000000-ca2f89f1918d7e5edf90 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01r6-5902000000-2bdf54c9ba12d7fac3ca | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0200-2946000000-820180b1e0ce2f05302d | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01t9-0900000000-538f7eb57535bc2e9196 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004m-4900000000-f604a3c129902a7eae57 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0103980000-11d98d2145df89c43cd5 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9603420000-1d1d6b2ee258731e97d9 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052n-9101100000-8a8a86364699ebfb8dfb | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udl-2508980000-3552dbdf57e06d3e3072 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0bt9-8003900000-a87a1ebf690938e00694 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052g-9513000000-4d5526d9fbd134a4c9ad | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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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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