| Identification |
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| YMDB ID | YMDB01806 |
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| Name | Vitisin B |
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| Species | Saccharomyces cerevisiae |
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| Strain | Brewer's yeast |
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| Description | Vitisin B is an extremely weak basic (essentially neutral) compound (based on its pKa). Vitisin B may be a unique S. cerevisiae (yeast) metabolite. |
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| Structure | |
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| Synonyms | Not Available |
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| CAS number | Not Available |
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| Weight | Average: 519.4747
Monoisotopic: 519.150251328 |
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| InChI Key | ZCJLBVSPPADSKC-FHBCLOHASA-O |
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| InChI | InChI=1S/C25H26O12/c1-32-15-5-10(6-16(33-2)19(15)28)23-24(37-25-22(31)21(30)20(29)17(9-26)36-25)12-3-4-34-13-7-11(27)8-14(35-23)18(12)13/h3,5-8,17,20-22,25-31H,4,9H2,1-2H3/p+1/t17-,20-,21+,22-,25+/m1/s1 |
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| IUPAC Name | 11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,9(13),10-pentaen-2-ium |
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| Traditional IUPAC Name | 11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,9(13),10-pentaen-2-ium |
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| Chemical Formula | C25H27O12 |
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| SMILES | [H][O+]1C2=CC(O)=CC3=C2C(=CCO3)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1C1=CC(OC)=C(O)C(OC)=C1 |
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| Chemical Taxonomy |
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| Physical Properties |
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| State | Not Available |
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| Charge | 1 |
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| Melting point | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Water Solubility | Not Available | PhysProp | | LogP | Not Available | PhysProp |
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| Predicted Properties | |
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| Biological Properties |
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| Cellular Locations | Not Available |
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| Organoleptic Properties | Not Available |
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| SMPDB Pathways | Not Available |
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| KEGG Pathways | Not Available |
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| SMPDB Reactions | Not Available |
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| KEGG Reactions | Not Available |
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| Concentrations |
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| Intracellular Concentrations | Not Available |
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| Extracellular Concentrations | Not Available |
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| Spectra |
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| Spectra | |
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| References |
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| References: | Not Available |
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| Synthesis Reference: | Not Available |
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| External Links: | | Resource | Link |
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| CHEBI ID | Not Available | | HMDB ID | Not Available | | Pubchem Compound ID | Not Available | | Kegg ID | Not Available | | ChemSpider ID | Not Available | | FOODB ID | Not Available | | Wikipedia ID | Vitisin B | | BioCyc ID | Not Available |
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