Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:24 UTC |
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Update date | 2019-11-26 03:07:44 UTC |
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Primary ID | FDB012856 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Hydroxyanigorufone |
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Description | Hydroxyanigorufone 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. Hydroxyanigorufone has been detected, but not quantified in, a few different foods, such as bananas (Musa acuminata), french plantains (Musa X paradisiaca), and fruits. This could make hydroxyanigorufone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Hydroxyanigorufone. |
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CAS Number | 56252-02-9 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Hydroxy-9-(4-hydroxyphenyl)-1H-phenalen-1-one | HMDB | Emenolone | HMDB | Hydroxyanigorufone | db_source |
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Predicted Properties | |
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Chemical Formula | C19H12O3 |
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IUPAC name | 2-hydroxy-9-(4-hydroxyphenyl)-1H-phenalen-1-one |
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InChI Identifier | InChI=1S/C19H12O3/c20-14-7-4-11(5-8-14)15-9-6-12-2-1-3-13-10-16(21)19(22)18(15)17(12)13/h1-10,20-21H |
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InChI Key | HTELDEYOMOTOBI-UHFFFAOYSA-N |
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Isomeric SMILES | OC1=CC=C(C=C1)C1=C2C(=O)C(O)=CC3=CC=CC(C=C1)=C23 |
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Average Molecular Weight | 288.2968 |
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Monoisotopic Molecular Weight | 288.07864425 |
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Classification |
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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
- Phenalen-1-one
- Phenalen
- Aryl ketone
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Ketone
- Enol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- 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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Disposition | Route of exposure: Biological location: Source: |
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Role | Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 79.16%; H 4.20%; O 16.65% | DFC |
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Melting Point | Mp 238-242° | DFC |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Hydroxyanigorufone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-06si-0090000000-c11b8fe90b80cc465057 | Spectrum | Predicted GC-MS | Hydroxyanigorufone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00xr-8009600000-beea274403311f7afbaa | Spectrum | Predicted GC-MS | Hydroxyanigorufone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0090000000-418fac8b530b8c6ab582 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0190000000-e0d9ecfd2b17558333b0 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kna-1290000000-0d52bcc3132f0f2bcb74 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-24ce8ed5137f02c12763 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0090000000-a2a574a007f55cef2452 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0apu-1090000000-cf88458c5b15d92d2590 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0090000000-9b8c528cd946b073787c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0090000000-9b8c528cd946b073787c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-0090000000-c1d5123bb4f59375695f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-ad76c01409fa18536a26 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0090000000-ad76c01409fa18536a26 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0540-0090000000-49ce443ca6ba2e165d1e | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 9646582 |
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ChEMBL ID | CHEMBL1165215 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 11471752 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB34449 |
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CRC / DFC (Dictionary of Food Compounds) ID | HDP23-X:HMN38-G |
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EAFUS ID | Not Available |
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Dr. Duke ID | EMENOLONE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00037288 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
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phytoalexin | 26115 | A toxin made by a plant that acts against an organism attacking it. | DUKE |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181. — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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