Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-05-17 00:50:38 UTC |
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Update Date | 2022-03-07 03:17:42 UTC |
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HMDB ID | HMDB0060301 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (1S,2R)-Naphthalene 1,2-oxide |
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Description | (1S,2R)-Naphthalene 1,2-oxide belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings (1S,2R)-Naphthalene 1,2-oxide is an extremely weak basic (essentially neutral) compound (based on its pKa) (1S,2R)-Naphthalene 1,2-oxide exists in all living organisms, ranging from bacteria to humans. These are organic compounds containing a benzene ring fused to an oxepine ring. |
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Structure | [H][C@]12O[C@@]1([H])C1=CC=CC=C1C=C2 InChI=1S/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H/t9-,10+/m1/s1 |
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Synonyms | Value | Source |
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(1S,2R)-Naphthalene epoxide | Kegg |
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Chemical Formula | C10H8O |
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Average Molecular Weight | 144.1699 |
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Monoisotopic Molecular Weight | 144.057514878 |
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IUPAC Name | (1aS,7aR)-1aH,7aH-naphtho[1,2-b]oxirene |
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Traditional Name | (1aS,7aR)-1aH,7aH-naphtho[1,2-b]oxirene |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12O[C@@]1([H])C1=CC=CC=C1C=C2 |
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InChI Identifier | InChI=1S/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H/t9-,10+/m1/s1 |
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InChI Key | XQIJIALOJPIKGX-ZJUUUORDSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Not Available |
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Direct Parent | Naphthalenes |
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Alternative Parents | |
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Substituents | - Naphthalene
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen 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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Not Available | 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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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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 - (1S,2R)-Naphthalene 1,2-oxide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0v03-2900000000-47ac39354a6928036f2d | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1S,2R)-Naphthalene 1,2-oxide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1S,2R)-Naphthalene 1,2-oxide 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 - (1S,2R)-Naphthalene 1,2-oxide 10V, Positive-QTOF | splash10-0002-0900000000-8e17fcee1e69025d7b19 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2R)-Naphthalene 1,2-oxide 20V, Positive-QTOF | splash10-0002-0900000000-5b1ddedd928252655953 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2R)-Naphthalene 1,2-oxide 40V, Positive-QTOF | splash10-0ufr-9700000000-1e74dedc14082f2542df | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2R)-Naphthalene 1,2-oxide 10V, Negative-QTOF | splash10-0006-0900000000-82c24c2437621729b2df | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2R)-Naphthalene 1,2-oxide 20V, Negative-QTOF | splash10-0006-0900000000-1f87d4685bd2dc480922 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1S,2R)-Naphthalene 1,2-oxide 40V, Negative-QTOF | splash10-0uxu-1900000000-1566ad7e8623ac3f4b54 | 2017-10-06 | Wishart Lab | View Spectrum |
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