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 17:46:29 UTC |
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Update Date | 2022-03-07 02:53:10 UTC |
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HMDB ID | HMDB0031916 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran |
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Description | 5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran, also known as 5-hydroxy-a-(4-methyl-3-pentenyl)-2-benzofuranmethanol, 9CI, belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on 5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran. |
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Structure | CC(C)=CCCC(O)C1=CC2=CC(O)=CC=C2O1 InChI=1S/C15H18O3/c1-10(2)4-3-5-13(17)15-9-11-8-12(16)6-7-14(11)18-15/h4,6-9,13,16-17H,3,5H2,1-2H3 |
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Synonyms | Value | Source |
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5-Hydroxy-a-(4-methyl-3-pentenyl)-2-benzofuranmethanol, 9ci | HMDB |
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Chemical Formula | C15H18O3 |
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Average Molecular Weight | 246.3016 |
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Monoisotopic Molecular Weight | 246.125594442 |
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IUPAC Name | 2-(1-hydroxy-5-methylhex-4-en-1-yl)-1-benzofuran-5-ol |
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Traditional Name | 2-(1-hydroxy-5-methylhex-4-en-1-yl)-1-benzofuran-5-ol |
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CAS Registry Number | 197971-79-2 |
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SMILES | CC(C)=CCCC(O)C1=CC2=CC(O)=CC=C2O1 |
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InChI Identifier | InChI=1S/C15H18O3/c1-10(2)4-3-5-13(17)15-9-11-8-12(16)6-7-14(11)18-15/h4,6-9,13,16-17H,3,5H2,1-2H3 |
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InChI Key | PQFYUXKMWDLCDV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzofurans |
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Sub Class | Not Available |
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Direct Parent | Benzofurans |
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Alternative Parents | |
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Substituents | - Fatty alcohol
- Benzofuran
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acyl
- Benzenoid
- Heteroaromatic compound
- Furan
- Secondary alcohol
- Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic alcohol
- Organooxygen compound
- Alcohol
- 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 | 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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5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran,1TMS,isomer #1 | CC(C)=CCCC(O[Si](C)(C)C)C1=CC2=CC(O)=CC=C2O1 | 2350.2 | Semi standard non polar | 33892256 | 5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran,1TMS,isomer #2 | CC(C)=CCCC(O)C1=CC2=CC(O[Si](C)(C)C)=CC=C2O1 | 2218.9 | Semi standard non polar | 33892256 | 5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran,2TMS,isomer #1 | CC(C)=CCCC(O[Si](C)(C)C)C1=CC2=CC(O[Si](C)(C)C)=CC=C2O1 | 2225.1 | Semi standard non polar | 33892256 | 5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran,1TBDMS,isomer #1 | CC(C)=CCCC(O[Si](C)(C)C(C)(C)C)C1=CC2=CC(O)=CC=C2O1 | 2596.0 | Semi standard non polar | 33892256 | 5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran,1TBDMS,isomer #2 | CC(C)=CCCC(O)C1=CC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2O1 | 2486.8 | Semi standard non polar | 33892256 | 5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran,2TBDMS,isomer #1 | CC(C)=CCCC(O[Si](C)(C)C(C)(C)C)C1=CC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2O1 | 2707.5 | 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 - 5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-5910000000-2c9435cca1f3a04403e7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran GC-MS (2 TMS) - 70eV, Positive | splash10-004i-9015000000-503eb65fcc5ae5541d48 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran 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 - 5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran 10V, Positive-QTOF | splash10-0002-0090000000-91732dce5e4be6e724fc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran 20V, Positive-QTOF | splash10-001j-9350000000-c0f18b8598966e8e0d5e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran 40V, Positive-QTOF | splash10-00xu-9500000000-c630140c01feedd47d13 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran 10V, Negative-QTOF | splash10-0002-0190000000-8e0d1b7633a7540a706e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran 20V, Negative-QTOF | splash10-01pk-4890000000-9f89256d66eb6fb9ac56 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran 40V, Negative-QTOF | splash10-0bu0-4900000000-02fa58a21a5ca7c153e3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran 10V, Negative-QTOF | splash10-0002-0390000000-137ee205ce89caf660df | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran 20V, Negative-QTOF | splash10-000t-0790000000-5ccd7dadb85076a1d497 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran 40V, Negative-QTOF | splash10-000x-8900000000-3e4a8a9c0707103a9dbb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran 10V, Positive-QTOF | splash10-000b-8970000000-65d9d867abc1bb0da214 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran 20V, Positive-QTOF | splash10-052s-4940000000-7d10324e9a11ffb4c343 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran 40V, Positive-QTOF | splash10-0a4i-8900000000-3d47afa5d013796ed24b | 2021-09-24 | Wishart Lab | View Spectrum |
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