Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 21:45:45 UTC |
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Update Date | 2016-11-09 01:17:54 UTC |
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Accession Number | CHEM024524 |
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Identification |
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Common Name | Citreoviridin C |
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Class | Small Molecule |
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Description | Citreoviridin C is a mycotoxin produced by the common soil organism Aspergillus terreu |
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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 | Not Available |
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Chemical Formula | C23H30O6 |
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Average Molecular Mass | 402.481 g/mol |
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Monoisotopic Mass | 402.204 g/mol |
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CAS Registry Number | 74145-78-1 |
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IUPAC Name | 6-[(1Z,3E,5Z,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-3-methyl-2H-pyran-2-one |
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Traditional Name | 6-[(1Z,3E,5Z,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-3-methylpyran-2-one |
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SMILES | COC1=C(C)C(=O)OC(\C=C/C=C/C=C\C(\C)=C\C2(C)OC(C)C(C)(O)C2O)=C1 |
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InChI Identifier | InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-13-19(27-6)16(2)20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9-,12-10-,15-14+ |
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InChI Key | QPSHETAOAVLQIF-MAUVYNLPSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrans |
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Sub Class | Pyranones and derivatives |
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Direct Parent | Pyranones and derivatives |
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Alternative Parents | |
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Substituents | - Alkyl aryl ether
- Pyranone
- Heteroaromatic compound
- Vinylogous ester
- Tetrahydrofuran
- Tertiary alcohol
- 1,2-diol
- Lactone
- Secondary alcohol
- Dialkyl ether
- Ether
- Oxacycle
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | splash10-002f-9016000000-8b3bee74b4ac85ca99ad | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-00c9-9545470000-03f9d175c1050268f4ff | 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, Positive | splash10-0udi-0387900000-9dc8650d0b354517dab2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0zfs-2593100000-820ead8e600454ec6c69 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-106u-9730000000-2a819999b8293ce8faf3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-2016900000-132b9ef5e3093b600659 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9104200000-eddc9062dbe577361512 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0abd-9233000000-4cff846159a672b07f21 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f79-0295400000-bd721dfa238c46303ccb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0019-1892000000-e9cc77ff0ae0b9635b1a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-066r-2940000000-42dd6875f51d116b1ead | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0102900000-4959c4a87089076cf001 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f80-0098000000-5b4fdab6bdaa2b8a75c3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-053u-5695000000-e6b2ad17c2edc3aee50b | 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 | HMDB0030523 |
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FooDB ID | FDB002395 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00055194 |
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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 | 35013221 |
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ChEBI ID | 175214 |
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PubChem Compound ID | 131751044 |
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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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