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 19:35:17 UTC |
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Update Date | 2022-03-07 02:54:12 UTC |
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HMDB ID | HMDB0034688 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one |
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Description | 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group. 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one has been detected, but not quantified in, fruits. This could make 2,3-dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one. |
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Structure | OC1C(O)C2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC=CC=C1 InChI=1S/C19H14O3/c20-17-14-8-4-7-12-9-10-13(11-5-2-1-3-6-11)16(15(12)14)18(21)19(17)22/h1-10,17,19-20,22H |
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Synonyms | Not Available |
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Chemical Formula | C19H14O3 |
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Average Molecular Weight | 290.3127 |
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Monoisotopic Molecular Weight | 290.094294314 |
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IUPAC Name | 2,3-dihydroxy-9-phenyl-2,3-dihydro-1H-phenalen-1-one |
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Traditional Name | 2,3-dihydroxy-9-phenyl-2,3-dihydrophenalen-1-one |
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CAS Registry Number | Not Available |
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SMILES | OC1C(O)C2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C19H14O3/c20-17-14-8-4-7-12-9-10-13(11-5-2-1-3-6-11)16(15(12)14)18(21)19(17)22/h1-10,17,19-20,22H |
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InChI Key | XCXWPSAMZIDDPC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Phenylnaphthalenes |
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Direct Parent | Phenylnaphthalenes |
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Alternative Parents | |
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Substituents | - Phenylnaphthalene
- Phenalane
- Aryl alkyl ketone
- Aryl ketone
- Monocyclic benzene moiety
- Secondary alcohol
- Ketone
- 1,2-diol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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 | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | 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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2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one,1TMS,isomer #1 | C[Si](C)(C)OC1C(=O)C2=C3C(=CC=CC3=CC=C2C2=CC=CC=C2)C1O | 2805.6 | Semi standard non polar | 33892256 | 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one,1TMS,isomer #2 | C[Si](C)(C)OC1C2=C3C(=C(C4=CC=CC=C4)C=CC3=CC=C2)C(=O)C1O | 2844.5 | Semi standard non polar | 33892256 | 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one,2TMS,isomer #1 | C[Si](C)(C)OC1C(=O)C2=C3C(=CC=CC3=CC=C2C2=CC=CC=C2)C1O[Si](C)(C)C | 2771.7 | Semi standard non polar | 33892256 | 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1C(=O)C2=C3C(=CC=CC3=CC=C2C2=CC=CC=C2)C1O | 3042.0 | Semi standard non polar | 33892256 | 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1C2=C3C(=C(C4=CC=CC=C4)C=CC3=CC=C2)C(=O)C1O | 3079.6 | Semi standard non polar | 33892256 | 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1C(=O)C2=C3C(=CC=CC3=CC=C2C2=CC=CC=C2)C1O[Si](C)(C)C(C)(C)C | 3205.6 | 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 - 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-0090000000-e3096c7e3b9388f03d7b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one GC-MS (2 TMS) - 70eV, Positive | splash10-00dr-9004300000-a876bed08b504f82fb85 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one 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 - 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one 10V, Positive-QTOF | splash10-0006-0090000000-59b115d45344c4ed7e50 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one 20V, Positive-QTOF | splash10-01vo-0090000000-e686fdaa1d0469eee7df | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one 40V, Positive-QTOF | splash10-0kur-0090000000-2d3c1047ded1321336d3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one 10V, Negative-QTOF | splash10-000i-0090000000-5cb8bc2965c0bcd6d7db | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one 20V, Negative-QTOF | splash10-000i-0090000000-cc97ce1817a228c5ce55 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one 40V, Negative-QTOF | splash10-0fb9-1090000000-7f28e9125128d0c81293 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one 10V, Negative-QTOF | splash10-000i-0090000000-9c70290ef613696ea2ac | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one 20V, Negative-QTOF | splash10-000i-0090000000-15ae157bffcfd2225a32 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one 40V, Negative-QTOF | splash10-0ue9-0090000000-27287190c51b648eff35 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one 10V, Positive-QTOF | splash10-0006-0090000000-a6c0896d990dc9fdbc51 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one 20V, Positive-QTOF | splash10-00dl-0090000000-dc075360a778f6233920 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one 40V, Positive-QTOF | splash10-053r-0090000000-5089ca31e784c5116556 | 2021-09-22 | 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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| Not Available |
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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 | FDB013218 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 35013772 |
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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 | 85308851 |
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PDB ID | Not Available |
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ChEBI ID | 174076 |
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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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