Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:28 UTC |
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Update date | 2019-11-26 03:04:33 UTC |
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Primary ID | FDB011095 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Atroviridin |
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Description | Atroviridin belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. Atroviridin has been detected, but not quantified in, fruits. This could make atroviridin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Atroviridin. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C18H14O6 |
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IUPAC name | 5,8,12-trihydroxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one |
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InChI Identifier | InChI=1S/C18H14O6/c1-18(2)6-5-9-13(20)12-14(21)10-7-8(19)3-4-11(10)23-17(12)15(22)16(9)24-18/h3-7,19-20,22H,1-2H3 |
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InChI Key | LPOCFPIHJNBUIN-UHFFFAOYSA-N |
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Isomeric SMILES | CC1(C)OC2=C(O)C3=C(C(O)=C2C=C1)C(=O)C1=C(O3)C=CC(O)=C1 |
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Average Molecular Weight | 326.3002 |
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Monoisotopic Molecular Weight | 326.07903818 |
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Classification |
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Description | Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | Pyranoxanthones |
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Alternative Parents | |
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Substituents | - Pyranoxanthone
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Chromone
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Ether
- Polyol
- Oxacycle
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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Disposition | Route of exposure: Biological location: Source: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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 | Atroviridin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01ot-0695000000-bd5d3c138563d42b7cf2 | Spectrum | Predicted GC-MS | Atroviridin, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00b9-6325970000-c6ac71b954b7a34fd0cf | Spectrum | Predicted GC-MS | Atroviridin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Atroviridin, 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 | splash10-004i-1019000000-8c3f9028171a56704e52 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-2098000000-fa752c0d3299a64c6cf2 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-5390000000-255f63eab7b83305132b | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0009000000-0b2f33546d7dd1010aa4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0049000000-57e180ba6cf5f833a0b0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000l-3790000000-e42e5fbd3ab84122eead | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0009000000-eb8469b649b7c5d99242 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0009000000-edc8ab5624e030d04937 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-0290000000-4e654ed435b60dd5c4f1 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0009000000-fdece4c688aa8992d2ae | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0009000000-1933d6b27f39dad20a5d | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014r-2491000000-e874d1bf2423e09a5005 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 9442359 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 11267348 |
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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 | HMDB33100 |
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CRC / DFC (Dictionary of Food Compounds) ID | CMF74-X:FYQ76-P |
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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 | Not Available |
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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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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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