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 17:53:44 UTC |
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Update Date | 2022-03-07 02:53:35 UTC |
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HMDB ID | HMDB0033100 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common 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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Structure | CC1(C)OC2=C(O)C3=C(C(O)=C2C=C1)C(=O)C1=C(O3)C=CC(O)=C1 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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Synonyms | Value | Source |
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Atroviridin | MeSH |
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Chemical Formula | C18H14O6 |
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Average Molecular Weight | 326.3002 |
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Monoisotopic Molecular Weight | 326.07903818 |
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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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Traditional Name | 5,8,12-trihydroxy-2,2-dimethyl-1,11-dioxatetracen-6-one |
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CAS Registry Number | Not Available |
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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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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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Chemical Taxonomy |
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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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 257 - 259 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Atroviridin,1TMS,isomer #1 | CC1(C)C=CC2=C(O1)C(O[Si](C)(C)C)=C1OC3=CC=C(O)C=C3C(=O)C1=C2O | 3064.9 | Semi standard non polar | 33892256 | Atroviridin,1TMS,isomer #2 | CC1(C)C=CC2=C(O1)C(O)=C1OC3=CC=C(O)C=C3C(=O)C1=C2O[Si](C)(C)C | 3079.1 | Semi standard non polar | 33892256 | Atroviridin,1TMS,isomer #3 | CC1(C)C=CC2=C(O1)C(O)=C1OC3=CC=C(O[Si](C)(C)C)C=C3C(=O)C1=C2O | 3124.1 | Semi standard non polar | 33892256 | Atroviridin,2TMS,isomer #1 | CC1(C)C=CC2=C(O1)C(O[Si](C)(C)C)=C1OC3=CC=C(O[Si](C)(C)C)C=C3C(=O)C1=C2O | 3038.2 | Semi standard non polar | 33892256 | Atroviridin,2TMS,isomer #2 | CC1(C)C=CC2=C(O1)C(O[Si](C)(C)C)=C1OC3=CC=C(O)C=C3C(=O)C1=C2O[Si](C)(C)C | 3067.8 | Semi standard non polar | 33892256 | Atroviridin,2TMS,isomer #3 | CC1(C)C=CC2=C(O1)C(O)=C1OC3=CC=C(O[Si](C)(C)C)C=C3C(=O)C1=C2O[Si](C)(C)C | 3111.1 | Semi standard non polar | 33892256 | Atroviridin,3TMS,isomer #1 | CC1(C)C=CC2=C(O1)C(O[Si](C)(C)C)=C1OC3=CC=C(O[Si](C)(C)C)C=C3C(=O)C1=C2O[Si](C)(C)C | 3065.9 | Semi standard non polar | 33892256 | Atroviridin,1TBDMS,isomer #1 | CC1(C)C=CC2=C(O1)C(O[Si](C)(C)C(C)(C)C)=C1OC3=CC=C(O)C=C3C(=O)C1=C2O | 3314.1 | Semi standard non polar | 33892256 | Atroviridin,1TBDMS,isomer #2 | CC1(C)C=CC2=C(O1)C(O)=C1OC3=CC=C(O)C=C3C(=O)C1=C2O[Si](C)(C)C(C)(C)C | 3325.6 | Semi standard non polar | 33892256 | Atroviridin,1TBDMS,isomer #3 | CC1(C)C=CC2=C(O1)C(O)=C1OC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C1=C2O | 3341.6 | Semi standard non polar | 33892256 | Atroviridin,2TBDMS,isomer #1 | CC1(C)C=CC2=C(O1)C(O[Si](C)(C)C(C)(C)C)=C1OC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C1=C2O | 3521.5 | Semi standard non polar | 33892256 | Atroviridin,2TBDMS,isomer #2 | CC1(C)C=CC2=C(O1)C(O[Si](C)(C)C(C)(C)C)=C1OC3=CC=C(O)C=C3C(=O)C1=C2O[Si](C)(C)C(C)(C)C | 3561.9 | Semi standard non polar | 33892256 | Atroviridin,2TBDMS,isomer #3 | CC1(C)C=CC2=C(O1)C(O)=C1OC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C1=C2O[Si](C)(C)C(C)(C)C | 3608.5 | Semi standard non polar | 33892256 | Atroviridin,3TBDMS,isomer #1 | CC1(C)C=CC2=C(O1)C(O[Si](C)(C)C(C)(C)C)=C1OC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C1=C2O[Si](C)(C)C(C)(C)C | 3762.7 | Semi standard non polar | 33892256 |
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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 - Atroviridin GC-MS (Non-derivatized) - 70eV, Positive | splash10-01ot-0695000000-bd5d3c138563d42b7cf2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Atroviridin GC-MS (3 TMS) - 70eV, Positive | splash10-00b9-6325970000-c6ac71b954b7a34fd0cf | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Atroviridin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Atroviridin 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 - Atroviridin 10V, Positive-QTOF | splash10-004i-1019000000-8c3f9028171a56704e52 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Atroviridin 20V, Positive-QTOF | splash10-004i-2098000000-fa752c0d3299a64c6cf2 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Atroviridin 40V, Positive-QTOF | splash10-014i-5390000000-255f63eab7b83305132b | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Atroviridin 10V, Negative-QTOF | splash10-004i-0009000000-0b2f33546d7dd1010aa4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Atroviridin 20V, Negative-QTOF | splash10-004i-0049000000-57e180ba6cf5f833a0b0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Atroviridin 40V, Negative-QTOF | splash10-000l-3790000000-e42e5fbd3ab84122eead | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Atroviridin 10V, Negative-QTOF | splash10-004i-0009000000-eb8469b649b7c5d99242 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Atroviridin 20V, Negative-QTOF | splash10-004i-0009000000-edc8ab5624e030d04937 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Atroviridin 40V, Negative-QTOF | splash10-001i-0290000000-4e654ed435b60dd5c4f1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Atroviridin 10V, Positive-QTOF | splash10-004i-0009000000-fdece4c688aa8992d2ae | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Atroviridin 20V, Positive-QTOF | splash10-004i-0009000000-1933d6b27f39dad20a5d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Atroviridin 40V, Positive-QTOF | splash10-014r-2491000000-e874d1bf2423e09a5005 | 2021-09-24 | 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 | FDB011095 |
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KNApSAcK ID | C00049039 |
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Chemspider ID | 9442359 |
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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 | 11267348 |
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PDB ID | Not Available |
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ChEBI ID | 174366 |
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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 | Not Available |
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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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