Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:50 UTC |
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Update date | 2020-02-24 19:10:19 UTC |
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Primary ID | FDB001118 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Sambubiose |
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Description | Sambubiose belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Sambubiose has been detected, but not quantified in, black elderberries (Sambucus nigra) and fruits. This could make sambubiose a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Sambubiose. |
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CAS Number | 26388-68-1 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C11H20O10 |
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IUPAC name | 6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2,4,5-triol |
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InChI Identifier | InChI=1S/C11H20O10/c12-1-4-6(15)7(16)9(10(18)20-4)21-11-8(17)5(14)3(13)2-19-11/h3-18H,1-2H2 |
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InChI Key | BUEBVQCTEJTADB-UHFFFAOYSA-N |
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Isomeric SMILES | OCC1OC(O)C(OC2OCC(O)C(O)C2O)C(O)C1O |
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Average Molecular Weight | 312.2705 |
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Monoisotopic Molecular Weight | 312.10564686 |
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Classification |
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Description | Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. |
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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 | O-glycosyl compounds |
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Alternative Parents | |
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Substituents | - O-glycosyl compound
- Disaccharide
- Oxane
- Secondary alcohol
- Hemiacetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Acetal
- Hydrocarbon derivative
- Primary alcohol
- Alcohol
- 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 | Route of exposure: 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 | Sambubiose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00e9-3490000000-880c2c68ab8e316c86a2 | Spectrum | Predicted GC-MS | Sambubiose, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-2411029000-ed652dc2b435ac2a349e | Spectrum | Predicted GC-MS | Sambubiose, TBDMS_3_35, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Sambubiose, TBDMS_4_31, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Sambubiose, TBDMS_4_35, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Sambubiose, TBDMS_5_16, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Sambubiose, TBDMS_5_18, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Sambubiose, TBDMS_5_21, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Sambubiose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Sambubiose, "Sambubiose,3TBDMS,#35" TMS, 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 | splash10-03e9-0932000000-9c99c63a51ba6dcd9eb7 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03e9-0900000000-2be5d828683f57adaa75 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03l0-4900000000-b3ed22dbb1fae3750014 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-3943000000-1d752d82fcaeb4eb0667 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01sj-2910000000-07a5b80fed325869c4be | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9500000000-e47d28a91f30e536ef1c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0429000000-59f7f309b8b35b986130 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0bvr-9821000000-4a9e136e603ce27de8cc | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9300000000-72c1aa6fc03b59a688ae | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01r2-0194000000-9a1239c65f6861e50e0b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03e9-3900000000-44549439989fb3016bf8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kg-9300000000-fde4943c43ed1f7fe6fc | 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 | HMDB29883 |
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CRC / DFC (Dictionary of Food Compounds) ID | BTM86-X:BTM86-X |
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EAFUS ID | Not Available |
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Dr. Duke ID | SAMBUBIOSE |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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