Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 13:07:31 UTC |
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Updated at | 2022-09-02 13:07:31 UTC |
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NP-MRD ID | NP0155972 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-(acetyloxy)-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-5-yl acetate |
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Description | CHEMBL476893 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 6-(acetyloxy)-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-5-yl acetate is found in Suillus granulatus. Based on a literature review very few articles have been published on CHEMBL476893. |
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Structure | CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(OC(C)=O)C(OC(C)=O)=CC=C2O1 InChI=1S/C30H48O5/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-19-30(7)20-18-26-27(35-30)16-17-28(33-24(5)31)29(26)34-25(6)32/h16-17,21-23H,8-15,18-20H2,1-7H3 |
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Synonyms | Not Available |
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Chemical Formula | C30H48O5 |
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Average Mass | 488.7090 Da |
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Monoisotopic Mass | 488.35017 Da |
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IUPAC Name | 6-(acetyloxy)-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-5-yl acetate |
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Traditional Name | 6-(acetyloxy)-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-5-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(OC(C)=O)C(OC(C)=O)=CC=C2O1 |
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InChI Identifier | InChI=1S/C30H48O5/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-19-30(7)20-18-26-27(35-30)16-17-28(33-24(5)31)29(26)34-25(6)32/h16-17,21-23H,8-15,18-20H2,1-7H3 |
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InChI Key | UMAREZNRIXLEAC-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Chromane
- Benzopyran
- 1-benzopyran
- Alkyl aryl ether
- Dicarboxylic acid or derivatives
- Benzenoid
- Carboxylic acid ester
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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