Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-06-18 17:39:43 UTC |
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Update Date | 2023-02-21 17:30:07 UTC |
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HMDB ID | HMDB0060652 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Hydroxyiminostilbene |
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Description | 2-Hydroxyiminostilbene belongs to the class of organic compounds known as dibenzazepines. Dibenzazepines are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. Thus, 2-hydroxyiminostilbene is considered to be an aromatic polyketide lipid molecule. 2-Hydroxyiminostilbene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2-hydroxyiminostilbene can be biosynthesized from 2-hydroxycarbamazepine; which is catalyzed by the enzymes cytochrome P450 3A4 and cytochrome P450 3A7. In humans, 2-hydroxyiminostilbene is involved in carbamazepine metabolism pathway. 2-Hydroxyiminostilbene is a metabolite of carbamazepine. |
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Structure | OC1=CC=C2NC3=CC=CC=C3C=CC2=C1 InChI=1S/C14H11NO/c16-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)15-14/h1-9,15-16H |
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Synonyms | Value | Source |
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Hydroxyiminostilbene | HMDB |
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Chemical Formula | C14H11NO |
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Average Molecular Weight | 209.2432 |
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Monoisotopic Molecular Weight | 209.084063979 |
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IUPAC Name | 2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-6-ol |
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Traditional Name | 2-hydroxyiminostilbene |
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CAS Registry Number | Not Available |
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SMILES | OC1=CC=C2NC3=CC=CC=C3C=CC2=C1 |
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InChI Identifier | InChI=1S/C14H11NO/c16-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)15-14/h1-9,15-16H |
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InChI Key | FKCUOSGTQJAUQX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dibenzazepines. Dibenzazepines are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzazepines |
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Sub Class | Dibenzazepines |
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Direct Parent | Dibenzazepines |
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Alternative Parents | |
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Substituents | - Dibenzazepine
- 1-hydroxy-2-unsubstituted benzenoid
- Azepine
- Benzenoid
- Azacycle
- Secondary amine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Amine
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | - dibenzooxazepine (CHEBI:80599 )
- Diphenyl ethers, biphenyls, dibenzyls and stilbenes (C16604 )
- Diphenyl ethers, biphenyls, dibenzyls and stilbenes (LMPK13090031 )
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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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 | |
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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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2-Hydroxyiminostilbene,1TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2NC3=CC=CC=C3C=CC2=C1 | 2273.5 | Semi standard non polar | 33892256 | 2-Hydroxyiminostilbene,1TMS,isomer #2 | C[Si](C)(C)N1C2=CC=CC=C2C=CC2=CC(O)=CC=C21 | 2357.1 | Semi standard non polar | 33892256 | 2-Hydroxyiminostilbene,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C(=C1)C=CC1=CC=CC=C1N2[Si](C)(C)C | 2236.9 | Semi standard non polar | 33892256 | 2-Hydroxyiminostilbene,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C(=C1)C=CC1=CC=CC=C1N2[Si](C)(C)C | 2208.4 | Standard non polar | 33892256 | 2-Hydroxyiminostilbene,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C(=C1)C=CC1=CC=CC=C1N2[Si](C)(C)C | 2807.2 | Standard polar | 33892256 | 2-Hydroxyiminostilbene,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2NC3=CC=CC=C3C=CC2=C1 | 2499.1 | Semi standard non polar | 33892256 | 2-Hydroxyiminostilbene,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C2=CC=CC=C2C=CC2=CC(O)=CC=C21 | 2530.9 | Semi standard non polar | 33892256 | 2-Hydroxyiminostilbene,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C=CC1=CC=CC=C1N2[Si](C)(C)C(C)(C)C | 2670.3 | Semi standard non polar | 33892256 | 2-Hydroxyiminostilbene,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C=CC1=CC=CC=C1N2[Si](C)(C)C(C)(C)C | 2566.6 | Standard non polar | 33892256 | 2-Hydroxyiminostilbene,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C=CC1=CC=CC=C1N2[Si](C)(C)C(C)(C)C | 2997.6 | Standard polar | 33892256 |
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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 - 2-Hydroxyiminostilbene GC-MS (Non-derivatized) - 70eV, Positive | splash10-053u-0920000000-ed5d02869a23f3674fd7 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxyiminostilbene GC-MS (1 TMS) - 70eV, Positive | splash10-0600-5490000000-256fcf51a766834e350c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxyiminostilbene 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 - 2-Hydroxyiminostilbene 10V, Positive-QTOF | splash10-03di-0090000000-db306a173b8fb2affe83 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxyiminostilbene 20V, Positive-QTOF | splash10-03di-0190000000-14432af864bfedfc132b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxyiminostilbene 40V, Positive-QTOF | splash10-0fb9-1900000000-0541bc64570ca9c35ffa | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxyiminostilbene 10V, Negative-QTOF | splash10-0a4i-0090000000-596beacf9f8f239439c8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxyiminostilbene 20V, Negative-QTOF | splash10-0a4i-0090000000-fe27fa231b2f38143af8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxyiminostilbene 40V, Negative-QTOF | splash10-053r-0920000000-458f210a24ba3fd802fe | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxyiminostilbene 10V, Positive-QTOF | splash10-03di-0090000000-c353998d16bfd154b10e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxyiminostilbene 20V, Positive-QTOF | splash10-03di-0090000000-c353998d16bfd154b10e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxyiminostilbene 40V, Positive-QTOF | splash10-07cr-0940000000-d33db18cac1e68f2458b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxyiminostilbene 10V, Negative-QTOF | splash10-0a4i-0090000000-9f12ac38c8faae87e87f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxyiminostilbene 20V, Negative-QTOF | splash10-0a4i-0090000000-9f12ac38c8faae87e87f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxyiminostilbene 40V, Negative-QTOF | splash10-05r0-0920000000-8fee17c6b61df3c30eb1 | 2021-10-12 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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