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 17:34:33 UTC |
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Update Date | 2022-03-07 02:52:25 UTC |
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HMDB ID | HMDB0030071 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Albafuran A |
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Description | Albafuran A belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Albafuran A has been detected, but not quantified in, fruits. This could make albafuran a a potential biomarker for the consumption of these foods. Albafuran A is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Albafuran A. |
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Structure | CC(C)=CCC\C(C)=C\CC1=C(C=C(O)C=C1O)C1=CC2=C(O1)C=C(O)C=C2 InChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(12-19(26)13-22(20)27)24-11-17-8-9-18(25)14-23(17)28-24/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3/b16-7+ |
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Synonyms | Value | Source |
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4-((2E)-3,7-Dimethyl-2,6-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-1,3-benzenediol | Kegg | 2-[3,5-Dihydroxy-2-(3,7-dimethyl-2,6-octadienyl)phenyl]-6-hydroxybenzofuran | HMDB | 4-(3,7-Dimethyl-2,6-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-1,3-benzenediol, 9ci | HMDB |
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Chemical Formula | C24H26O4 |
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Average Molecular Weight | 378.4608 |
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Monoisotopic Molecular Weight | 378.18310932 |
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IUPAC Name | 4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol |
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Traditional Name | albafuran A |
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CAS Registry Number | 84323-14-8 |
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SMILES | CC(C)=CCC\C(C)=C\CC1=C(C=C(O)C=C1O)C1=CC2=C(O1)C=C(O)C=C2 |
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InChI Identifier | InChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(12-19(26)13-22(20)27)24-11-17-8-9-18(25)14-23(17)28-24/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3/b16-7+ |
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InChI Key | KGOOVUKZICPAIZ-FRKPEAEDSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | 2-arylbenzofuran flavonoids |
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Sub Class | Not Available |
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Direct Parent | 2-arylbenzofuran flavonoids |
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Alternative Parents | |
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Substituents | - 2-arylbenzofuran flavonoid
- 2-phenylbenzofuran
- Phenylbenzofuran
- Aromatic monoterpenoid
- Bicyclic monoterpenoid
- Monoterpenoid
- Benzofuran
- Resorcinol
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Furan
- Heteroaromatic compound
- Organoheterocyclic compound
- Oxacycle
- 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 | |
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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 | |
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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 | 150 - 150.5 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.0061 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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Albafuran A,1TMS,isomer #1 | CC(C)=CCC/C(C)=C/CC1=C(O)C=C(O[Si](C)(C)C)C=C1C1=CC2=CC=C(O)C=C2O1 | 3399.1 | Semi standard non polar | 33892256 | Albafuran A,1TMS,isomer #2 | CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C(O)C=C1C1=CC2=CC=C(O)C=C2O1 | 3378.5 | Semi standard non polar | 33892256 | Albafuran A,1TMS,isomer #3 | CC(C)=CCC/C(C)=C/CC1=C(O)C=C(O)C=C1C1=CC2=CC=C(O[Si](C)(C)C)C=C2O1 | 3401.2 | Semi standard non polar | 33892256 | Albafuran A,2TMS,isomer #1 | CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C1C1=CC2=CC=C(O)C=C2O1 | 3304.0 | Semi standard non polar | 33892256 | Albafuran A,2TMS,isomer #2 | CC(C)=CCC/C(C)=C/CC1=C(O)C=C(O[Si](C)(C)C)C=C1C1=CC2=CC=C(O[Si](C)(C)C)C=C2O1 | 3327.6 | Semi standard non polar | 33892256 | Albafuran A,2TMS,isomer #3 | CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C(O)C=C1C1=CC2=CC=C(O[Si](C)(C)C)C=C2O1 | 3284.0 | Semi standard non polar | 33892256 | Albafuran A,3TMS,isomer #1 | CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C1C1=CC2=CC=C(O[Si](C)(C)C)C=C2O1 | 3301.2 | Semi standard non polar | 33892256 | Albafuran A,1TBDMS,isomer #1 | CC(C)=CCC/C(C)=C/CC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1C1=CC2=CC=C(O)C=C2O1 | 3681.2 | Semi standard non polar | 33892256 | Albafuran A,1TBDMS,isomer #2 | CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C1C1=CC2=CC=C(O)C=C2O1 | 3650.9 | Semi standard non polar | 33892256 | Albafuran A,1TBDMS,isomer #3 | CC(C)=CCC/C(C)=C/CC1=C(O)C=C(O)C=C1C1=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O1 | 3680.6 | Semi standard non polar | 33892256 | Albafuran A,2TBDMS,isomer #1 | CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C1C1=CC2=CC=C(O)C=C2O1 | 3800.0 | Semi standard non polar | 33892256 | Albafuran A,2TBDMS,isomer #2 | CC(C)=CCC/C(C)=C/CC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1C1=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O1 | 3810.3 | Semi standard non polar | 33892256 | Albafuran A,2TBDMS,isomer #3 | CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C1C1=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O1 | 3772.5 | Semi standard non polar | 33892256 | Albafuran A,3TBDMS,isomer #1 | CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C1C1=CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O1 | 3942.3 | 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 - Albafuran A GC-MS (Non-derivatized) - 70eV, Positive | splash10-0aor-9567000000-9df0ca08b2eefdb5d522 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Albafuran A GC-MS (3 TMS) - 70eV, Positive | splash10-0059-2000090000-232fde839e2b6118a84f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Albafuran A 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 - Albafuran A 10V, Negative-QTOF | splash10-004i-0009000000-a9374bf1f0bf12f85090 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Albafuran A 20V, Negative-QTOF | splash10-004i-0109000000-5d45149c281b05fbab2c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Albafuran A 40V, Negative-QTOF | splash10-052f-2934000000-b71b65e180119509b1ab | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Albafuran A 10V, Negative-QTOF | splash10-004i-0009000000-a886606075f409d09eae | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Albafuran A 20V, Negative-QTOF | splash10-004i-0039000000-433ed0a4d7ae41384226 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Albafuran A 40V, Negative-QTOF | splash10-067i-0792000000-c0b1b21b340b318fd9fa | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Albafuran A 10V, Positive-QTOF | splash10-004i-0119000000-f5953fd94aa94a7f52bf | 2016-06-20 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Albafuran A 20V, Positive-QTOF | splash10-0avi-5898000000-f8620b6eee718351af11 | 2016-06-20 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Albafuran A 40V, Positive-QTOF | splash10-0gb9-9411000000-38ce8aa91a9b53152f2a | 2016-06-20 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Albafuran A 10V, Positive-QTOF | splash10-004i-0039000000-de1f9c5ab705680b108c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Albafuran A 20V, Positive-QTOF | splash10-0a4i-2094000000-4b6041b1f36423784fdf | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Albafuran A 40V, Positive-QTOF | splash10-014i-2190000000-a260f91b1533a82f26a3 | 2021-09-23 | Wishart Lab | View Spectrum |
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