Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:18 UTC |
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Update date | 2015-07-21 06:35:15 UTC |
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Primary ID | FDB019366 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Trehalulose |
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Description | Trehalulose 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. Based on a literature review a significant number of articles have been published on Trehalulose. |
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CAS Number | 51411-23-5 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C12H22O11 |
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IUPAC name | 2-(hydroxymethyl)-6-{[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy}oxane-3,4,5-triol |
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InChI Identifier | InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-3-12(20)10(19)7(16)5(2-14)23-12/h4-11,13-20H,1-3H2 |
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InChI Key | NMXLJRHBJVMYPD-UHFFFAOYSA-N |
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Isomeric SMILES | OCC1OC(O)(COC2OC(CO)C(O)C(O)C2O)C(O)C1O |
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Average Molecular Weight | 342.2965 |
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Monoisotopic Molecular Weight | 342.116211546 |
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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
- C-glycosyl compound
- Oxane
- Tetrahydrofuran
- 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 | Source: |
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Role | Biological role: |
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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 | Trehalulose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0773-9565000000-063942a565a3286005b8 | Spectrum | Predicted GC-MS | Trehalulose, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014i-3391128000-d25f10f24964c7c21062 | Spectrum | Predicted GC-MS | Trehalulose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Trehalulose, 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 | splash10-01r6-1709000000-e49011c8be27a64a3bc4 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03e9-1902000000-efe19d03a6aa5a222abf | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01tc-7920000000-0fc8f8d03b570ac93e2a | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01xx-4915000000-ee7803d4a81805f8d018 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03fr-2901000000-88a21f5e5025c90f0e5c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006x-9600000000-6a9558df831014c730c0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-054o-0309000000-1fed507f75dba5933884 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-2911000000-3d07730535ce8ab62334 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052o-9120000000-82aff15e1baee94c092e | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-006x-1298000000-3f6ecca44ddc8d08a37b | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0abc-5292000000-c16ea88e22a74e47a61d | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0596-9350000000-a010f7b51cbeb2ae51a4 | 2021-09-25 | 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 | 162104 |
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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 | HMDB39727 |
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CRC / DFC (Dictionary of Food Compounds) ID | LXB72-V:LXB72-V |
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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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