Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-27 01:36:16 UTC |
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Update Date | 2016-11-09 01:22:31 UTC |
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Accession Number | CHEM041646 |
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Identification |
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Common Name | Sesaminol 2-triglucoside |
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Class | Small Molecule |
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Description | Sesaminol 2-O-triglucoside is a polyphenol metabolite detected in biological fluids (PMID: 20428313). |
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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 | Not Available |
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Chemical Formula | C36H46O22 |
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Average Molecular Mass | 830.737 g/mol |
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Monoisotopic Mass | 830.248 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-6-({6-[(2R,5R)-5-(2H-1,3-benzodioxol-5-yl)-1,4-dioxan-2-yl]-2H-1,3-benzodioxol-5-yl}oxy)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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Traditional Name | (2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-6-({6-[(2R,5R)-5-(2H-1,3-benzodioxol-5-yl)-1,4-dioxan-2-yl]-2H-1,3-benzodioxol-5-yl}oxy)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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SMILES | OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(C=C4OCOC4=C3)[C@@H]3CO[C@@H](CO3)C3=CC=C4OCOC4=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
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InChI Identifier | InChI=1S/C36H46O22/c37-6-20-25(39)28(42)31(45)34(55-20)49-10-24-27(41)30(44)33(58-35-32(46)29(43)26(40)21(7-38)56-35)36(57-24)54-16-5-19-18(52-12-53-19)4-14(16)23-9-47-22(8-48-23)13-1-2-15-17(3-13)51-11-50-15/h1-5,20-46H,6-12H2/t20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,35+,36-/m1/s1 |
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InChI Key | KKJBZOSTUMQZAI-VTBBPSJISA-N |
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Chemical Taxonomy |
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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
- Phenolic glycoside
- Glycosyl compound
- O-glycosyl compound
- Benzodioxole
- Oxane
- Para-dioxane
- Benzenoid
- Secondary alcohol
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Ether
- Dialkyl ether
- Acetal
- Primary alcohol
- Hydrocarbon derivative
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0gvk-0408109070-75390955f7b0d93e17e9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kb-0908023010-445384f28573520f4a3d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f6t-0915101010-c22c8b7e99c642168fe4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01td-1717137390-0b219a0a2bbfeaef20b9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01r7-2908005320-80db571eb8951addad6f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-002f-1916011100-dcae8103b1d59b0a8429 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0100001290-d4e5b3c7a5e08c50046b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-1201002890-ba05ed2a21094b4b7e4b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9202016510-96d672cf366cd7b346fc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001j-0003003190-014c670f2178e0368742 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0hh9-1702018980-f282a8c6f77eaf4361e0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9538135310-5c5e660c1cc3e02239b8 | 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 | HMDB0041775 |
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FooDB ID | FDB029947 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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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 | 9753486 |
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ChEBI ID | 172838 |
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PubChem Compound ID | 11578719 |
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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 | 1. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. |
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