Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:15 UTC |
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Update date | 2019-11-26 03:19:25 UTC |
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Primary ID | FDB020775 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Uralene |
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Description | Uralene belongs to the class of organic compounds known as 2'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 2'-position. Thus, uralene is considered to be a flavonoid. Uralene has been detected, but not quantified in, herbs and spices. This could make uralene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Uralene. |
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CAS Number | 150853-99-9 |
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Structure | |
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Synonyms | Synonym | Source |
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2-[4,5-Dihydroxy-2-(3-methyl-2-butenyl)phenyl]-5,6-dihydroxy-3-methoxy-4H-1-benzopyran-4-one | HMDB | 4',5,5',6-Tetrahydroxy-3-methoxy-2'-prenylflavone | HMDB | 5,6,3',4'-Tetrahydroxy-3-methoxy-6'-isoprenylflavone | HMDB, MeSH | Uralene | db_source |
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Predicted Properties | |
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Chemical Formula | C21H20O7 |
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IUPAC name | 2-[4,5-dihydroxy-2-(3-methylbut-2-en-1-yl)phenyl]-5,6-dihydroxy-3-methoxy-4H-chromen-4-one |
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InChI Identifier | InChI=1S/C21H20O7/c1-10(2)4-5-11-8-14(23)15(24)9-12(11)20-21(27-3)19(26)17-16(28-20)7-6-13(22)18(17)25/h4,6-9,22-25H,5H2,1-3H3 |
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InChI Key | QSIXTSXIETZHGN-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=C(OC2=C(C(O)=C(O)C=C2)C1=O)C1=CC(O)=C(O)C=C1CC=C(C)C |
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Average Molecular Weight | 384.3793 |
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Monoisotopic Molecular Weight | 384.120902994 |
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Classification |
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Description | Belongs to the class of organic compounds known as 2'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 2'-position. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Flavones |
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Direct Parent | 2'-prenylated flavones |
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Alternative Parents | |
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Substituents | - 2'-prenylated flavone
- 3-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 6-hydroxyflavonoid
- 3-methoxychromone
- Chromone
- 1-benzopyran
- Benzopyran
- Catechol
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Vinylogous acid
- Heteroaromatic compound
- Organoheterocyclic compound
- Oxacycle
- Ether
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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 65.62%; H 5.24%; O 29.14% | DFC |
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Melting Point | Mp 216-218° | 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 | Uralene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000i-1309000000-e6e57f04b09da749d9f8 | Spectrum | Predicted GC-MS | Uralene, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-1100019000-663f963ff6642e4e751f | Spectrum | Predicted GC-MS | Uralene, 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-0009000000-54a363ea4f9040de435f | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-4109000000-f9afb44153f25f0f92c1 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ab9-6903000000-e11eaf9f0d4bf54b5d8c | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0009000000-6f5e86940011b306c8b0 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0109000000-ef21d07a2148d550a0c1 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-2902000000-02ceba989119befe57c6 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0009000000-77d0b62f69f9bbae8903 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0009000000-b5cdc31410af73dd46ac | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udr-1904000000-7ccbd9bff8b13bcb8225 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0009000000-14c49b5639821ac7aea5 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0309000000-cc40537a638781be7ee1 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f9i-1902000000-5efd011135ee5ca58b21 | Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 167059 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 192490 |
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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 | HMDB40934 |
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CRC / DFC (Dictionary of Food Compounds) ID | MZC51-S:MZC52-T |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | C00005030 |
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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 | Not Available |
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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 | |
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