| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 03:47:20 UTC |
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| Update Date | 2016-11-09 01:20:48 UTC |
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| Accession Number | CHEM032907 |
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| Identification |
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| Common Name | 2-Hydroxypisatin |
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| Class | Small Molecule |
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| Description | 2-hydroxypisatin is a member of the class of compounds known as pterocarpans. Pterocarpans are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. 2-hydroxypisatin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2-hydroxypisatin can be found in common pea, which makes 2-hydroxypisatin a potential biomarker for the consumption of this food product. |
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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 | C17H14O7 |
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| Average Molecular Mass | 330.289 g/mol |
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| Monoisotopic Mass | 330.074 g/mol |
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| CAS Registry Number | 147821-58-7 |
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| IUPAC Name | 16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13,15,17-hexaene-1,15-diol |
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| Traditional Name | 16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13,15,17-hexaene-1,15-diol |
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| SMILES | COC1=C(O)C=C2C3OC4=C(C=C5OCOC5=C4)C3(O)COC2=C1 |
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| InChI Identifier | InChI=1S/C17H14O7/c1-20-13-4-11-8(2-10(13)18)16-17(19,6-21-11)9-3-14-15(23-7-22-14)5-12(9)24-16/h2-5,16,18-19H,6-7H2,1H3 |
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| InChI Key | PAURLKLZDUKKLK-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Isoflavonoids |
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| Sub Class | Furanoisoflavonoids |
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| Direct Parent | Pterocarpans |
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| Alternative Parents | |
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| Substituents | - Isoflavanol
- Pterocarpan
- Isoflavan
- Chromane
- Benzopyran
- 1-benzopyran
- Benzodioxole
- Benzofuran
- Coumaran
- Anisole
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Tertiary alcohol
- Oxacycle
- Ether
- Acetal
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0uk9-0729000000-8a6bbb68301110bbd68b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0009000000-8f7575f56de73ad1a8ea | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0009000000-5b8a9b063482666692f0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-7920000000-419a159f10683c1cd6ad | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0009000000-896f42f9fd88d8920b3d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0019000000-9acf8e0f83112d2ea04d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03yi-1194000000-c9e7d8a0b296daffa7b0 | 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 | HMDB0146184 |
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| FooDB ID | FDB019201 |
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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 | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 85120804 |
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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 | Not Available |
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