Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 21:47:24 UTC |
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Update Date | 2016-11-09 01:17:55 UTC |
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Accession Number | CHEM024569 |
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Identification |
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Common Name | Trisjuglone |
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Class | Small Molecule |
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Description | Trisjuglone is found in common walnut. Trisjuglone is a constituent of Juglans regia (walnut) roots |
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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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1,7,13-Trihydroxy-5,6,11,12,17,18-trinaphthylenehexone, 9ci | HMDB | Cyclotrijuglone | HMDB |
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Chemical Formula | C30H12O9 |
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Average Molecular Mass | 516.411 g/mol |
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Monoisotopic Mass | 516.048 g/mol |
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CAS Registry Number | 50838-55-6 |
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IUPAC Name | 5,15,25-trihydroxyheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-3,10,13,20,23,30-hexone |
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Traditional Name | 5,15,25-trihydroxyheptacyclo[20.8.0.0²,¹¹.0⁴,⁹.0¹²,²¹.0¹⁴,¹⁹.0²⁴,²⁹]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-3,10,13,20,23,30-hexone |
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SMILES | OC1=CC=CC2=C1C(=O)C1=C(C2=O)C2=C(C(=O)C3=C(C(O)=CC=C3)C2=O)C2=C1C(=O)C1=C(C(O)=CC=C1)C2=O |
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InChI Identifier | InChI=1S/C30H12O9/c31-13-7-1-4-10-16(13)28(37)22-19(25(10)34)23-21(27(36)11-5-2-8-14(32)17(11)29(23)38)24-20(22)26(35)12-6-3-9-15(33)18(12)30(24)39/h1-9,31-33H |
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InChI Key | DNGCQXLPUZWYNB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as triphenylenes. Triphenylenes are compounds containing a triphenylene moiety, which consists of four fused benzene rings forming a 9,10-benzo[l]phenanthrene. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenanthrenes and derivatives |
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Sub Class | Triphenylenes |
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Direct Parent | Triphenylenes |
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Alternative Parents | |
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Substituents | - Triphenylene
- Anthracene
- 1-naphthol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Vinylogous acid
- Polyol
- 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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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 | splash10-01b9-0404590000-d3302e52b53475c5e045 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-00yi-4300449000-e01c71e073cf399c897e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0000090000-526cc6eac3eb9e98a919 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0000090000-c64667e54785afad683c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-3000390000-397a06e51c53aaa62688 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0000090000-1de4d8068926c2c256de | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0000090000-1de4d8068926c2c256de | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-3000190000-87782640ee209bb7ada6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0000090000-db4b31645b06bb0a2e63 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0000090000-db4b31645b06bb0a2e63 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052r-0000900000-a408c51af00a7657b537 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0000090000-1f26c9555551f8f164f7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0000090000-1f26c9555551f8f164f7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-2409810000-721ad39ca6abb1374eaf | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | 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 | HMDB0030568 |
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FooDB ID | FDB002454 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00001102 |
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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 | 30776836 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 3556303 |
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Kegg Compound ID | C10187 |
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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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