Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 01:39:06 UTC |
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Updated at | 2021-07-15 16:48:23 UTC |
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NP-MRD ID | NP0004153 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Sterin B |
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Provided By | NPAtlas![NPAtlas Logo](/attributions/npatlas_logo_square_small.png) |
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Description | 4-Hydroxy-3-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]benzaldehyde belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety. Sterin B is found in Stereum hirsutum. It was first documented in 2002 (PMID: 12003003). Based on a literature review very few articles have been published on 4-hydroxy-3-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]benzaldehyde. |
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Structure | [H]OC1=C([H])C([H])=C(C([H])=O)C([H])=C1\C([H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C12H14O3/c1-12(2,15)6-5-10-7-9(8-13)3-4-11(10)14/h3-8,14-15H,1-2H3/b6-5+ |
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Synonyms | Not Available |
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Chemical Formula | C12H14O3 |
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Average Mass | 206.2410 Da |
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Monoisotopic Mass | 206.09429 Da |
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IUPAC Name | 4-hydroxy-3-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]benzaldehyde |
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Traditional Name | 4-hydroxy-3-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]benzaldehyde |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(O)\C=C\C1=C(O)C=CC(C=O)=C1 |
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InChI Identifier | InChI=1S/C12H14O3/c1-12(2,15)6-5-10-7-9(8-13)3-4-11(10)14/h3-8,14-15H,1-2H3/b6-5+ |
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InChI Key | GEZNZIMPYNLYAN-AATRIKPKSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamyl alcohols |
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Sub Class | Not Available |
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Direct Parent | Cinnamyl alcohols |
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Alternative Parents | |
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Substituents | - Cinnamyl alcohol
- Hydroxybenzaldehyde
- Benzaldehyde
- Benzoyl
- Styrene
- Aryl-aldehyde
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Tertiary alcohol
- Organooxygen compound
- Aldehyde
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental 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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Predicted Properties | |
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