Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:46:18 UTC |
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Update Date | 2022-03-07 02:53:09 UTC |
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HMDB ID | HMDB0031898 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Porric acid C |
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Description | Porric acid C, also known as porrate C, belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring. Based on a literature review very few articles have been published on Porric acid C. |
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Structure | CC1=C2C(OC3=C2C=C(O)C=C3C(O)=O)=CC(O)=C1 InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(14(17)18)13(9)19-11/h2-5,15-16H,1H3,(H,17,18) |
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Synonyms | Value | Source |
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Porrate C | Generator | 4,11-Dihydroxy-13-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylate | HMDB |
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Chemical Formula | C14H10O5 |
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Average Molecular Weight | 258.2262 |
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Monoisotopic Molecular Weight | 258.05282343 |
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IUPAC Name | 4,11-dihydroxy-13-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),3,5,9,11-hexaene-6-carboxylic acid |
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Traditional Name | 4,11-dihydroxy-13-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),3,5,9,11-hexaene-6-carboxylic acid |
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CAS Registry Number | 207285-04-9 |
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SMILES | CC1=C2C(OC3=C2C=C(O)C=C3C(O)=O)=CC(O)=C1 |
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InChI Identifier | InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(14(17)18)13(9)19-11/h2-5,15-16H,1H3,(H,17,18) |
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InChI Key | XERKTCDLFDGUHP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzofurans |
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Sub Class | Dibenzofurans |
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Direct Parent | Dibenzofurans |
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Alternative Parents | |
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Substituents | - Dibenzofuran
- Hydroxybenzoic acid
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Heteroaromatic compound
- Furan
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 230 - 232 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Porric acid C,1TMS,isomer #1 | CC1=CC(O)=CC2=C1C1=CC(O[Si](C)(C)C)=CC(C(=O)O)=C1O2 | 2716.4 | Semi standard non polar | 33892256 | Porric acid C,1TMS,isomer #2 | CC1=CC(O)=CC2=C1C1=CC(O)=CC(C(=O)O[Si](C)(C)C)=C1O2 | 2774.2 | Semi standard non polar | 33892256 | Porric acid C,1TMS,isomer #3 | CC1=CC(O[Si](C)(C)C)=CC2=C1C1=CC(O)=CC(C(=O)O)=C1O2 | 2723.9 | Semi standard non polar | 33892256 | Porric acid C,2TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)=CC2=C1C1=CC(O[Si](C)(C)C)=CC(C(=O)O)=C1O2 | 2754.4 | Semi standard non polar | 33892256 | Porric acid C,2TMS,isomer #2 | CC1=CC(O)=CC2=C1C1=CC(O[Si](C)(C)C)=CC(C(=O)O[Si](C)(C)C)=C1O2 | 2737.1 | Semi standard non polar | 33892256 | Porric acid C,2TMS,isomer #3 | CC1=CC(O[Si](C)(C)C)=CC2=C1C1=CC(O)=CC(C(=O)O[Si](C)(C)C)=C1O2 | 2753.5 | Semi standard non polar | 33892256 | Porric acid C,3TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)=CC2=C1C1=CC(O[Si](C)(C)C)=CC(C(=O)O[Si](C)(C)C)=C1O2 | 2871.8 | Semi standard non polar | 33892256 | Porric acid C,1TBDMS,isomer #1 | CC1=CC(O)=CC2=C1C1=CC(O[Si](C)(C)C(C)(C)C)=CC(C(=O)O)=C1O2 | 3003.0 | Semi standard non polar | 33892256 | Porric acid C,1TBDMS,isomer #2 | CC1=CC(O)=CC2=C1C1=CC(O)=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1O2 | 3018.9 | Semi standard non polar | 33892256 | Porric acid C,1TBDMS,isomer #3 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C1=CC(O)=CC(C(=O)O)=C1O2 | 3036.2 | Semi standard non polar | 33892256 | Porric acid C,2TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C1=CC(O[Si](C)(C)C(C)(C)C)=CC(C(=O)O)=C1O2 | 3287.8 | Semi standard non polar | 33892256 | Porric acid C,2TBDMS,isomer #2 | CC1=CC(O)=CC2=C1C1=CC(O[Si](C)(C)C(C)(C)C)=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1O2 | 3203.0 | Semi standard non polar | 33892256 | Porric acid C,2TBDMS,isomer #3 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C1=CC(O)=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1O2 | 3224.7 | Semi standard non polar | 33892256 | Porric acid C,3TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C1=CC(O[Si](C)(C)C(C)(C)C)=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1O2 | 3488.5 | Semi standard non polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Porric acid C GC-MS (Non-derivatized) - 70eV, Positive | splash10-0btc-0190000000-a8e8f40751565c5d8a4b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Porric acid C GC-MS (3 TMS) - 70eV, Positive | splash10-11bi-3205900000-eedefe755cfda130947d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Porric acid C GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Porric acid C 10V, Positive-QTOF | splash10-0a4i-0090000000-1b726b4b56f536fbad8d | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Porric acid C 20V, Positive-QTOF | splash10-0a4i-0090000000-39d067e32c3c7c82c376 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Porric acid C 40V, Positive-QTOF | splash10-01bd-2790000000-8b7be38df57c8ee4f435 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Porric acid C 10V, Negative-QTOF | splash10-0bt9-0090000000-f94826bb56d1614349cc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Porric acid C 20V, Negative-QTOF | splash10-03di-0090000000-3acffd56674def8b3fc8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Porric acid C 40V, Negative-QTOF | splash10-03di-1690000000-1a4eae6a36ce621da809 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Porric acid C 10V, Positive-QTOF | splash10-0006-0090000000-e5d946403a6ea90b959b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Porric acid C 20V, Positive-QTOF | splash10-0006-0090000000-1f5790f38fd19fe93d9f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Porric acid C 40V, Positive-QTOF | splash10-0bt9-0890000000-2e5e7daa5b6fe2b55dc3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Porric acid C 10V, Negative-QTOF | splash10-0a4i-0090000000-5c99e00473c8f7c5ab03 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Porric acid C 20V, Negative-QTOF | splash10-0bt9-0090000000-11e832ef7ec43f243ecd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Porric acid C 40V, Negative-QTOF | splash10-08fr-0290000000-376329e1356cff7162a8 | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB008584 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 420252 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 478956 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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