| Identification |
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| YMDB ID | YMDB01763 |
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| Name | Pallidol |
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| Species | Saccharomyces cerevisiae |
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| Strain | Brewer's yeast |
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| Description | Pallidol belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. Pallidol is an extremely weak basic (essentially neutral) compound (based on its pKa). Pallidol may be a unique S. cerevisiae (yeast) metabolite. |
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| Structure | |
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| Synonyms | - (+/-)-pallidol
- Rel-pallidol
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| CAS number | 105037-88-5 |
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| Weight | Average: 454.4707
Monoisotopic: 454.141638436 |
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| InChI Key | YNVJOQCPHWKWSO-ZBVBGGFBSA-N |
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| InChI | InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12,23-24,27-34H/t23-,24-,27+,28+/m1/s1 |
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| IUPAC Name | (1R,8R,9R,16R)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaene-4,6,12,14-tetrol |
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| Traditional IUPAC Name | (1R,8R,9R,16R)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaene-4,6,12,14-tetrol |
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| Chemical Formula | C28H22O6 |
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| SMILES | OC1=CC=C(C=C1)[C@H]1[C@H]2[C@H]([C@@H](C3=C(O)C=C(O)C=C23)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C12 |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Indanes |
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| Sub Class | Not Available |
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| Direct Parent | Indanes |
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| Alternative Parents | |
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| Substituents | - Indane
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic compounds |
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| External Descriptors | |
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| Physical Properties |
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| State | Not Available |
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| Charge | 0 |
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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 | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_4_1) - 70eV, Positive | Not Available | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0000900000-aaed9ad81f1adc9892b7 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0244900000-844599be1df2e4724183 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0550-1226900000-333d099d5fed96c0b73c | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0000900000-219e4114c6c147d8a7b4 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0000900000-172d634a5d10fb46bc8e | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0596-2114900000-7e2be0a2acdeb3f0e505 | JSpectraViewer |
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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 | 76173 | | HMDB ID | Not Available | | Pubchem Compound ID | 484757 | | Kegg ID | Not Available | | ChemSpider ID | Not Available | | FOODB ID | Not Available | | Wikipedia ID | Pallidol | | BioCyc ID | Not Available |
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