Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 18:45:11 UTC |
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Updated at | 2022-09-04 18:45:11 UTC |
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NP-MRD ID | NP0200004 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2e)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl 4-hydroxy-3-methoxybenzoate |
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Description | Demethyltomentellin belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group. (2e)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl 4-hydroxy-3-methoxybenzoate is found in Trichocolea pluma and Trichocolea tomentella. Based on a literature review very few articles have been published on Demethyltomentellin. |
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Structure | COC1=CC(=CC=C1O)C(=O)OC\C=C(/C)CC(=O)C=C(C)C InChI=1S/C18H22O5/c1-12(2)9-15(19)10-13(3)7-8-23-18(21)14-5-6-16(20)17(11-14)22-4/h5-7,9,11,20H,8,10H2,1-4H3/b13-7+ |
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Synonyms | Not Available |
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Chemical Formula | C18H22O5 |
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Average Mass | 318.3690 Da |
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Monoisotopic Mass | 318.14672 Da |
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IUPAC Name | (2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl 4-hydroxy-3-methoxybenzoate |
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Traditional Name | (2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl 4-hydroxy-3-methoxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC=C1O)C(=O)OC\C=C(/C)CC(=O)C=C(C)C |
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InChI Identifier | InChI=1S/C18H22O5/c1-12(2)9-15(19)10-13(3)7-8-23-18(21)14-5-6-16(20)17(11-14)22-4/h5-7,9,11,20H,8,10H2,1-4H3/b13-7+ |
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InChI Key | RLXNQYWBPSBZGD-NTUHNPAUSA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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 m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | M-methoxybenzoic acids and derivatives |
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Alternative Parents | |
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Substituents | - P-hydroxybenzoic acid alkyl ester
- P-hydroxybenzoic acid ester
- M-methoxybenzoic acid or derivatives
- Aromatic monoterpenoid
- Benzoate ester
- Methoxyphenol
- Monocyclic monoterpenoid
- Monoterpenoid
- Anisole
- Phenoxy compound
- Benzoyl
- Methoxybenzene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Enone
- Acryloyl-group
- Alpha,beta-unsaturated ketone
- Ketone
- Carboxylic acid ester
- Ether
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- 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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