| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-03 04:01:06 UTC |
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| Updated at | 2022-09-03 04:01:06 UTC |
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| NP-MRD ID | NP0168255 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3-hydroxy-5-pentylphenyl 2-hydroxy-4-methoxy-6-propylbenzoate |
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| Description | Decarboxystenosporic acid, also known as decarboxystenospate, belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Based on a literature review very few articles have been published on Decarboxystenosporic acid. |
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| Structure | CCCCCC1=CC(O)=CC(OC(=O)C2=C(O)C=C(OC)C=C2CCC)=C1 InChI=1S/C22H28O5/c1-4-6-7-9-15-10-17(23)13-19(11-15)27-22(25)21-16(8-5-2)12-18(26-3)14-20(21)24/h10-14,23-24H,4-9H2,1-3H3 |
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| Synonyms | | Value | Source |
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| Decarboxystenospate | Generator | | Decarboxystenospic acid | Generator |
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| Chemical Formula | C22H28O5 |
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| Average Mass | 372.4610 Da |
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| Monoisotopic Mass | 372.19367 Da |
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| IUPAC Name | 3-hydroxy-5-pentylphenyl 2-hydroxy-4-methoxy-6-propylbenzoate |
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| Traditional Name | 3-hydroxy-5-pentylphenyl 2-hydroxy-4-methoxy-6-propylbenzoate |
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| CAS Registry Number | Not Available |
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| SMILES | CCCCCC1=CC(O)=CC(OC(=O)C2=C(O)C=C(OC)C=C2CCC)=C1 |
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| InChI Identifier | InChI=1S/C22H28O5/c1-4-6-7-9-15-10-17(23)13-19(11-15)27-22(25)21-16(8-5-2)12-18(26-3)14-20(21)24/h10-14,23-24H,4-9H2,1-3H3 |
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| InChI Key | MWIZCESHZVQTKX-UHFFFAOYSA-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 | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Depsides and depsidones |
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| Sub Class | Not Available |
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| Direct Parent | Depsides and depsidones |
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| Alternative Parents | |
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| Substituents | - Depside backbone
- O-hydroxybenzoic acid ester
- P-methoxybenzoic acid or derivatives
- Benzoate ester
- Methoxyphenol
- Phenol ester
- Salicylic acid or derivatives
- Benzoic acid or derivatives
- Phenylpropane
- Anisole
- Phenoxy compound
- Benzoyl
- Phenol ether
- Methoxybenzene
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen 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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