Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 00:03:54 UTC |
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Update Date | 2016-11-09 01:18:33 UTC |
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Accession Number | CHEM027896 |
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Identification |
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Common Name | Graveolone |
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Class | Small Molecule |
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Description | Graveolone is found in herbs and spices. Graveolone is a constituent of Anethum graveolens (dill). |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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6,7-dihydro-8,8-Dimethyl-2H,8H-benzo-(1,2b:5,4')-dipyran-2,6-dione | HMDB | 6,7-dihydro-8,8-Dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-2,6-dione | HMDB | 8,8-Dimethyl-7,8-dihydro-pyrano[3,2-g]chromene-2,6-dione | HMDB |
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Chemical Formula | C14H12O4 |
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Average Molecular Mass | 244.243 g/mol |
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Monoisotopic Mass | 244.074 g/mol |
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CAS Registry Number | 16499-05-1 |
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IUPAC Name | 13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),6,9-tetraene-5,11-dione |
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Traditional Name | 13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),6,9-tetraene-5,11-dione |
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SMILES | CC1(C)CC(=O)C2=CC3=C(OC(=O)C=C3)C=C2O1 |
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InChI Identifier | InChI=1S/C14H12O4/c1-14(2)7-10(15)9-5-8-3-4-13(16)17-11(8)6-12(9)18-14/h3-6H,7H2,1-2H3 |
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InChI Key | WEDGVCZUPFZNDE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. |
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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 | Pyranocoumarins |
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Direct Parent | Linear pyranocoumarins |
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Alternative Parents | |
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Substituents | - Linear pyranocoumarin
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Chromone
- Chromane
- Benzopyran
- 1-benzopyran
- Aryl alkyl ketone
- Aryl ketone
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Ketone
- Lactone
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0v04-1490000000-7a6369d0bc5de809c822 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0190000000-99d4fe5456bf67dcebe3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0490000000-8381a207dd70772c1cfc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4u-4910000000-a9e396f685ac07b07483 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0090000000-c3ceff739ebba19f299c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0090000000-9acfa2e26a204df2f25a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0790000000-15e9b26d19629b4e0947 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0190000000-f8c8fdb3c697796b2901 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000b-2490000000-0a2c1ec23384a04b14d5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052s-5900000000-c5eda937cca4cc3ed621 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0090000000-5665d475819ffb7ca28c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0190000000-c4ba5da418678027f39d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a70-2930000000-5dbca00f9547c335e286 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0033735 |
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FooDB ID | FDB011859 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00054134 |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 154741 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 177751 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | |
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