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 17:36:17 UTC |
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Update Date | 2022-03-07 02:52:31 UTC |
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HMDB ID | HMDB0030351 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Arborine |
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Description | Arborine, also known as glycosine, belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Based on a literature review a significant number of articles have been published on Arborine. |
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Structure | CN1C(CC2=CC=CC=C2)=NC(=O)C2=CC=CC=C12 InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(19)17-15(18)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3 |
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Synonyms | Value | Source |
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Glycosine | Kegg | 1-Methyl-2-(phenylmethyl)-4(1H)-quinazolinone | HMDB | 2-Benzyl-1-methyl-4(1H)-quinazolinone | HMDB | 4(1H)-Quinazolinone, 1-methyl-2-(phenylmethyl)- (9ci) | HMDB | 4(1H)-Quinazolinone, 2-benzyl-1-methyl- (8ci) | HMDB | Arborin | HMDB |
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Chemical Formula | C16H14N2O |
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Average Molecular Weight | 250.2952 |
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Monoisotopic Molecular Weight | 250.11061308 |
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IUPAC Name | 2-benzyl-1-methyl-1,4-dihydroquinazolin-4-one |
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Traditional Name | arborin |
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CAS Registry Number | 6873-15-0 |
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SMILES | CN1C(CC2=CC=CC=C2)=NC(=O)C2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(19)17-15(18)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3 |
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InChI Key | XVPZRKIQCKKYNE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member 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 | Quinazolines |
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Alternative Parents | |
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Substituents | - Quinazoline
- Pyrimidone
- Monocyclic benzene moiety
- Pyrimidine
- Benzenoid
- Vinylogous amide
- Heteroaromatic compound
- Azacycle
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 161 - 162 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 9.35 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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 - Arborine GC-MS (Non-derivatized) - 70eV, Positive | splash10-006x-5890000000-b6c23d024bef5c8c2c4a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Arborine 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 - Arborine 10V, Positive-QTOF | splash10-0udi-0090000000-7c627faf4c13d189b30e | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Arborine 20V, Positive-QTOF | splash10-0udi-1090000000-697d86613d1aac425673 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Arborine 40V, Positive-QTOF | splash10-052f-7940000000-5df985ea2a2e332797c2 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Arborine 10V, Negative-QTOF | splash10-0002-0090000000-e054686df0d2dfbbf5e1 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Arborine 20V, Negative-QTOF | splash10-0002-0090000000-d423f4b60bb74780b228 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Arborine 40V, Negative-QTOF | splash10-001i-2970000000-7c48014fff7e190fadfb | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Arborine 10V, Positive-QTOF | splash10-0udi-0090000000-cbbd39c1951c83827826 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Arborine 20V, Positive-QTOF | splash10-0udi-0190000000-77494277d3cf88d1c0b9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Arborine 40V, Positive-QTOF | splash10-0zi0-4930000000-e7ac8b5333fec3bce08e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Arborine 10V, Negative-QTOF | splash10-0002-0090000000-0e52326c2723b691f84f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Arborine 20V, Negative-QTOF | splash10-0002-0090000000-b98ffe03cc1b0a6711af | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Arborine 40V, Negative-QTOF | splash10-004i-8910000000-4f93611f0cdcea179fa9 | 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 | FDB002196 |
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KNApSAcK ID | C00002136 |
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Chemspider ID | 56807 |
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KEGG Compound ID | C10642 |
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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 | 63123 |
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PDB ID | Not Available |
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ChEBI ID | 604841 |
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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 | rw1819231 |
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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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