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 17:37:51 UTC |
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Update Date | 2022-03-07 02:52:37 UTC |
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HMDB ID | HMDB0030595 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Suberenone |
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Description | Suberenone belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review very few articles have been published on Suberenone. |
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Structure | COC1=CC2=C(C=CC(=O)O2)C=C1\C=C\C(C)=O InChI=1S/C14H12O4/c1-9(15)3-4-10-7-11-5-6-14(16)18-13(11)8-12(10)17-2/h3-8H,1-2H3/b4-3+ |
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Synonyms | Value | Source |
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7-Methoxy-6-(3-oxo-1-butenyl)-2H-1-benzopyran-2-one, 9ci | HMDB | 7-Methoxy-6-(3-oxo-1-butenyl)coumarin | HMDB |
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Chemical Formula | C14H12O4 |
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Average Molecular Weight | 244.2427 |
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Monoisotopic Molecular Weight | 244.073558872 |
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IUPAC Name | 7-methoxy-6-[(1E)-3-oxobut-1-en-1-yl]-2H-chromen-2-one |
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Traditional Name | 7-methoxy-6-[(1E)-3-oxobut-1-en-1-yl]chromen-2-one |
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CAS Registry Number | 35897-95-1 |
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SMILES | COC1=CC2=C(C=CC(=O)O2)C=C1\C=C\C(C)=O |
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InChI Identifier | InChI=1S/C14H12O4/c1-9(15)3-4-10-7-11-5-6-14(16)18-13(11)8-12(10)17-2/h3-8H,1-2H3/b4-3+ |
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InChI Key | GSVYFPMXLIFUDJ-ONEGZZNKSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Not Available |
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Direct Parent | Coumarins and derivatives |
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Alternative Parents | |
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Substituents | - Coumarin
- Benzopyran
- 1-benzopyran
- Anisole
- Styrene
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Alpha,beta-unsaturated ketone
- Heteroaromatic compound
- Acryloyl-group
- Enone
- Lactone
- Ketone
- Organoheterocyclic compound
- Oxacycle
- Ether
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen 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 | |
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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 IndicesUnderivatizedDerivatized | Show more...
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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 - Suberenone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-0490000000-981f0b6889f013f9b57c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Suberenone 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 - Suberenone 10V, Positive-QTOF | splash10-002b-0090000000-45779b7b0f3736977fa4 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Suberenone 20V, Positive-QTOF | splash10-004j-1290000000-1af1156c5aa1c723af7a | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Suberenone 40V, Positive-QTOF | splash10-0zg1-3930000000-9594a21c453b6306ea50 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Suberenone 10V, Negative-QTOF | splash10-0006-0190000000-0703ea0583c48f614dfd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Suberenone 20V, Negative-QTOF | splash10-0006-0490000000-5d2ee7a40dc65b96eba1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Suberenone 40V, Negative-QTOF | splash10-003r-1920000000-86e02b3188da1265f1c1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Suberenone 10V, Positive-QTOF | splash10-0002-0090000000-5665d475819ffb7ca28c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Suberenone 20V, Positive-QTOF | splash10-002e-3190000000-cf49a75e21b082e2b74f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Suberenone 40V, Positive-QTOF | splash10-0007-5920000000-45eb5c6a1e7089995710 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Suberenone 10V, Negative-QTOF | splash10-0006-0090000000-aa6859b29a4e6bd6ce6b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Suberenone 20V, Negative-QTOF | splash10-002f-0590000000-7119b1e75105db5133c6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Suberenone 40V, Negative-QTOF | splash10-000l-0920000000-aaf625d4e8b71f4bc47a | 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 | FDB002489 |
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KNApSAcK ID | C00037863 |
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Chemspider ID | 4479248 |
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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 | 5321539 |
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PDB ID | Not Available |
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ChEBI ID | 174256 |
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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 | rw1821291 |
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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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