Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 23:45:43 UTC |
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Update Date | 2016-11-09 01:18:28 UTC |
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Accession Number | CHEM027473 |
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Identification |
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Common Name | trans-1,2,10-Trihydroxydihydrolinalyl oxide 7-glucoside |
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Class | Small Molecule |
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Description | 1,2,10-Trihydroxydihydro-trans-linalyl oxide 7-O-beta-D-glucopyranoside is found in herbs and spices. 1,2,10-Trihydroxydihydro-trans-linalyl oxide 7-O-beta-D-glucopyranoside is a constituent of Foeniculum vulgare (fennel). |
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Contaminant Sources | |
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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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1,2,10-Trihydroxydihydro-trans-linalyl oxide 7-O-b-D-glucopyranoside | Generator | 1,2,10-Trihydroxydihydro-trans-linalyl oxide 7-O-β-D-glucopyranoside | Generator |
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Chemical Formula | C16H30O10 |
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Average Molecular Mass | 382.403 g/mol |
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Monoisotopic Mass | 382.184 g/mol |
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CAS Registry Number | 219814-37-6 |
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IUPAC Name | 2-({2-[5-(1,2-dihydroxyethyl)-5-(hydroxymethyl)oxolan-2-yl]propan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
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Traditional Name | 2-({2-[5-(1,2-dihydroxyethyl)-5-(hydroxymethyl)oxolan-2-yl]propan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
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SMILES | CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(CO)(O1)C(O)CO |
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InChI Identifier | InChI=1S/C16H30O10/c1-15(2,10-3-4-16(7-19,25-10)9(20)6-18)26-14-13(23)12(22)11(21)8(5-17)24-14/h8-14,17-23H,3-7H2,1-2H3 |
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InChI Key | RYNMENUEBZLOQZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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
- Oxane
- Monosaccharide
- Tetrahydrofuran
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Dialkyl ether
- 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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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 | splash10-0ir0-9238000000-ec0f37099ec1f59bfb0a | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive | splash10-0a4r-2240129000-8d7b493210a1deb00a12 | 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, Negative | splash10-06e9-2439000000-f1dd9f7753cb50d57fdd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0o6r-4985000000-be5b06a16aa4eaa02f47 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-4920000000-9d845014cc0fec30c136 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0009000000-c8a8e019e0598422f087 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000000000-f4e10a57bce5eedf8702 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9311000000-3490861cb971e0dbb905 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0g59-0498000000-114209434f6818e875c6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0w90-3491000000-9500af172e252bcdb81a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zfr-2930000000-bd7220d79fcea80dedb0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0429000000-eef0ef52462f6ce235ba | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0gvo-2922000000-8624444d3fafa69f6ff6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f6y-9630000000-49c84eaba8321605bd6c | 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 |
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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 | HMDB0033237 |
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FooDB ID | FDB011252 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00058020 |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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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 | Not Available |
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ChEBI ID | 167921 |
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PubChem Compound ID | 85225480 |
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Kegg Compound ID | Not Available |
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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 | |
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