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 17:45:09 UTC |
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Update Date | 2022-03-07 02:53:06 UTC |
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HMDB ID | HMDB0031744 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Artocarbene |
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Description | Artocarbene belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review a significant number of articles have been published on Artocarbene. |
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Structure | CC1(C)OC2=CC(\C=C/C3=C(O)C=C(O)C=C3)=CC(O)=C2C=C1 InChI=1S/C19H18O4/c1-19(2)8-7-15-17(22)9-12(10-18(15)23-19)3-4-13-5-6-14(20)11-16(13)21/h3-11,20-22H,1-2H3/b4-3- |
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Synonyms | Value | Source |
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7-(2,4-Dihydroxystyryl)-5-hydroxy-2,2-dimethyl-2H-1-benzopyran | HMDB |
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Chemical Formula | C19H18O4 |
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Average Molecular Weight | 310.3438 |
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Monoisotopic Molecular Weight | 310.120509064 |
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IUPAC Name | 4-[(Z)-2-(5-hydroxy-2,2-dimethyl-2H-chromen-7-yl)ethenyl]benzene-1,3-diol |
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Traditional Name | 4-[(Z)-2-(5-hydroxy-2,2-dimethylchromen-7-yl)ethenyl]benzene-1,3-diol |
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CAS Registry Number | 194144-02-0 |
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SMILES | CC1(C)OC2=CC(\C=C/C3=C(O)C=C(O)C=C3)=CC(O)=C2C=C1 |
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InChI Identifier | InChI=1S/C19H18O4/c1-19(2)8-7-15-17(22)9-12(10-18(15)23-19)3-4-13-5-6-14(20)11-16(13)21/h3-11,20-22H,1-2H3/b4-3- |
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InChI Key | VPKBRABQIHPIEA-ARJAWSKDSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Stilbenes |
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Sub Class | Not Available |
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Direct Parent | Stilbenes |
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Alternative Parents | |
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Substituents | - Stilbene
- 2,2-dimethyl-1-benzopyran
- Benzopyran
- 1-benzopyran
- Styrene
- Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Oxacycle
- Ether
- Organoheterocyclic compound
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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 | 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 | 3.59 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 | |
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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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Artocarbene,1TMS,isomer #1 | CC1(C)C=CC2=C(O)C=C(/C=C\C3=CC=C(O)C=C3O[Si](C)(C)C)C=C2O1 | 2918.2 | Semi standard non polar | 33892256 | Artocarbene,1TMS,isomer #2 | CC1(C)C=CC2=C(O)C=C(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3O)C=C2O1 | 2904.6 | Semi standard non polar | 33892256 | Artocarbene,1TMS,isomer #3 | CC1(C)C=CC2=C(C=C(/C=C\C3=CC=C(O)C=C3O)C=C2O[Si](C)(C)C)O1 | 2943.8 | Semi standard non polar | 33892256 | Artocarbene,2TMS,isomer #1 | CC1(C)C=CC2=C(C=C(/C=C\C3=CC=C(O)C=C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)O1 | 2866.5 | Semi standard non polar | 33892256 | Artocarbene,2TMS,isomer #2 | CC1(C)C=CC2=C(O)C=C(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C=C2O1 | 2848.1 | Semi standard non polar | 33892256 | Artocarbene,2TMS,isomer #3 | CC1(C)C=CC2=C(C=C(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3O)C=C2O[Si](C)(C)C)O1 | 2848.3 | Semi standard non polar | 33892256 | Artocarbene,3TMS,isomer #1 | CC1(C)C=CC2=C(C=C(/C=C\C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)O1 | 2877.6 | Semi standard non polar | 33892256 | Artocarbene,1TBDMS,isomer #1 | CC1(C)C=CC2=C(O)C=C(/C=C\C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)C=C2O1 | 3221.7 | Semi standard non polar | 33892256 | Artocarbene,1TBDMS,isomer #2 | CC1(C)C=CC2=C(O)C=C(/C=C\C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)C=C2O1 | 3200.4 | Semi standard non polar | 33892256 | Artocarbene,1TBDMS,isomer #3 | CC1(C)C=CC2=C(C=C(/C=C\C3=CC=C(O)C=C3O)C=C2O[Si](C)(C)C(C)(C)C)O1 | 3257.5 | Semi standard non polar | 33892256 | Artocarbene,2TBDMS,isomer #1 | CC1(C)C=CC2=C(C=C(/C=C\C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)O1 | 3444.1 | Semi standard non polar | 33892256 | Artocarbene,2TBDMS,isomer #2 | CC1(C)C=CC2=C(O)C=C(/C=C\C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)C=C2O1 | 3420.5 | Semi standard non polar | 33892256 | Artocarbene,2TBDMS,isomer #3 | CC1(C)C=CC2=C(C=C(/C=C\C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)C=C2O[Si](C)(C)C(C)(C)C)O1 | 3424.9 | Semi standard non polar | 33892256 | Artocarbene,3TBDMS,isomer #1 | CC1(C)C=CC2=C(C=C(/C=C\C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)O1 | 3652.3 | Semi standard non 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 - Artocarbene GC-MS (Non-derivatized) - 70eV, Positive | splash10-01pn-0291000000-fec585b94f70aed3bc28 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Artocarbene GC-MS (3 TMS) - 70eV, Positive | splash10-0ik9-1004590000-32fc410853eab601e92f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Artocarbene 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 - Artocarbene 10V, Positive-QTOF | splash10-03di-0029000000-47594a3184680821d581 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artocarbene 20V, Positive-QTOF | splash10-03di-1294000000-c4e865644b22b20c5c91 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artocarbene 40V, Positive-QTOF | splash10-0rki-4590000000-1db94ce0baddec135a46 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artocarbene 10V, Negative-QTOF | splash10-0a4i-0019000000-addcc9a5916d8529dd1b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artocarbene 20V, Negative-QTOF | splash10-0a4i-0169000000-fbc33dc71f03101f4ba9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artocarbene 40V, Negative-QTOF | splash10-0a6r-1690000000-123738ebbc562d562077 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artocarbene 10V, Positive-QTOF | splash10-03di-0019000000-f93d01a5595bb135c374 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artocarbene 20V, Positive-QTOF | splash10-03yi-0193000000-bafc978f9cddbc157c43 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artocarbene 40V, Positive-QTOF | splash10-0gb9-0290000000-d796470d38c60873f612 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artocarbene 10V, Negative-QTOF | splash10-0a4i-0009000000-a5477ba8add3d375c008 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artocarbene 20V, Negative-QTOF | splash10-0a4i-1049000000-4a9280f76345399d14a4 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Artocarbene 40V, Negative-QTOF | splash10-03dr-0190000000-df70e97dedf508bdefb0 | 2021-09-25 | Wishart Lab | View Spectrum |
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