Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 11:56:30 UTC |
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Update Date | 2021-09-26 23:06:43 UTC |
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HMDB ID | HMDB0253473 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Indolo[2,1-b]quinazoline-6,12-dione |
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Description | 6H,12H-indolo[2,1-b]quinazoline-6,12-dione belongs to the class of organic compounds known as indoloquinazolines. These are polycyclic aromatic compounds containing an indole fused to a quinazoline. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Quinazoline is a heterocyclic compound consisting of two fused six-membered simple aromatic rings, a benzene ring and a pyrimidine ring. 6H,12H-indolo[2,1-b]quinazoline-6,12-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Indolo[2,1-b]quinazoline-6,12-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Indolo[2,1-b]quinazoline-6,12-dione is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | O=C1C2=NC3=CC=CC=C3C(=O)N2C2=CC=CC=C12 InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H |
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Synonyms | Value | Source |
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Tryptanthrine | MeSH | 6,12-Dihydro-6,12-dioxoindole(2,1-b)quinazoline | MeSH | Tryptanthrin | MeSH |
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Chemical Formula | C15H8N2O2 |
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Average Molecular Weight | 248.241 |
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Monoisotopic Molecular Weight | 248.058577506 |
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IUPAC Name | 6H,12H-indolo[2,1-b]quinazoline-6,12-dione |
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Traditional Name | tryptanthrin |
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CAS Registry Number | Not Available |
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SMILES | O=C1C2=NC3=CC=CC=C3C(=O)N2C2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H |
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InChI Key | VQQVWGVXDIPORV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indoloquinazolines. These are polycyclic aromatic compounds containing an indole fused to a quinazoline. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Quinazoline is a heterocyclic compound consisting of two fused six-membered simple aromatic rings, a benzene ring and a pyrimidine ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazanaphthalenes |
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Sub Class | Benzodiazines |
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Direct Parent | Indoloquinazolines |
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Alternative Parents | |
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Substituents | - Indoloquinazoline
- Indole
- Indole or derivatives
- Aryl ketone
- Pyrimidone
- Pyrimidine
- Benzenoid
- Heteroaromatic compound
- Vinylogous amide
- Ketone
- Lactam
- Azacycle
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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 | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | 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 IndicesUnderivatized | Show more...
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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 - Indolo[2,1-b]quinazoline-6,12-dione GC-MS (Non-derivatized) - 70eV, Positive | splash10-006t-0090000000-e0b1af0c04d8954ccb97 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Indolo[2,1-b]quinazoline-6,12-dione 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 - Indolo[2,1-b]quinazoline-6,12-dione 10V, Positive-QTOF | splash10-0002-0090000000-02816af0a0f47a8fd282 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indolo[2,1-b]quinazoline-6,12-dione 20V, Positive-QTOF | splash10-0002-0090000000-02816af0a0f47a8fd282 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indolo[2,1-b]quinazoline-6,12-dione 40V, Positive-QTOF | splash10-0002-0090000000-02816af0a0f47a8fd282 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indolo[2,1-b]quinazoline-6,12-dione 10V, Negative-QTOF | splash10-0002-0090000000-751003864ddf8d4279fd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indolo[2,1-b]quinazoline-6,12-dione 20V, Negative-QTOF | splash10-0002-0090000000-751003864ddf8d4279fd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Indolo[2,1-b]quinazoline-6,12-dione 40V, Negative-QTOF | splash10-0002-0090000000-c5475e99e6d4332275f2 | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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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 | Not Available |
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KNApSAcK ID | C00002200 |
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Chemspider ID | Not Available |
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KEGG Compound ID | C10742 |
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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 | 73549 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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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 | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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