Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 10:32:30 UTC |
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Updated at | 2022-09-12 10:32:30 UTC |
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NP-MRD ID | NP0327712 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,3s,4s)-2-[(3r,3as,4r,5s,7r,8ar)-3,4,7-trihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydroazulen-5-yl]-4-(acetyloxy)-6-methylhept-5-en-3-yl acetate |
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Description | (2R,3S,4S)-2-[(3R,3aS,4R,5S,7R,8aR)-3,4,7-trihydroxy-3-methyl-8-methylidene-3,3a,4,5,6,7,8,8a-octahydroazulen-5-yl]-4-(acetyloxy)-6-methylhept-5-en-3-yl acetate belongs to the class of organic compounds known as pachydictyane and cneorubin diterpenoids. These are diterpenoids with a structure that is based either on the pachydictyane or the cneorubin skeleton. Pachydictyane is a bicyclic compound consisting of a guaiane skeleton that carries a prenyl group attached to the C12 carbon atom. Cneorubin is a tricyclic compound consisting of a cycloprop[e]azulene where the cyclopropane carries a methyl group and a 4-methylpentyl group. (2r,3s,4s)-2-[(3r,3as,4r,5s,7r,8ar)-3,4,7-trihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydroazulen-5-yl]-4-(acetyloxy)-6-methylhept-5-en-3-yl acetate is found in Dictyota dichotoma. Based on a literature review very few articles have been published on (2R,3S,4S)-2-[(3R,3aS,4R,5S,7R,8aR)-3,4,7-trihydroxy-3-methyl-8-methylidene-3,3a,4,5,6,7,8,8a-octahydroazulen-5-yl]-4-(acetyloxy)-6-methylhept-5-en-3-yl acetate. |
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Structure | C[C@@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)C=C(C)C)[C@@H]1C[C@@H](O)C(=C)[C@@H]2C=C[C@@](C)(O)[C@@H]2[C@@H]1O InChI=1S/C24H36O7/c1-12(2)10-20(30-15(5)25)23(31-16(6)26)14(4)18-11-19(27)13(3)17-8-9-24(7,29)21(17)22(18)28/h8-10,14,17-23,27-29H,3,11H2,1-2,4-7H3/t14-,17+,18+,19-,20+,21+,22-,23+,24-/m1/s1 |
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Synonyms | Value | Source |
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(2R,3S,4S)-2-[(3R,3AS,4R,5S,7R,8ar)-3,4,7-trihydroxy-3-methyl-8-methylidene-3,3a,4,5,6,7,8,8a-octahydroazulen-5-yl]-4-(acetyloxy)-6-methylhept-5-en-3-yl acetic acid | Generator |
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Chemical Formula | C24H36O7 |
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Average Mass | 436.5450 Da |
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Monoisotopic Mass | 436.24610 Da |
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IUPAC Name | (2R,3S,4S)-2-[(3R,3aS,4R,5S,7R,8aR)-3,4,7-trihydroxy-3-methyl-8-methylidene-3,3a,4,5,6,7,8,8a-octahydroazulen-5-yl]-4-(acetyloxy)-6-methylhept-5-en-3-yl acetate |
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Traditional Name | (2R,3S,4S)-2-[(3R,3aS,4R,5S,7R,8aR)-3,4,7-trihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydroazulen-5-yl]-4-(acetyloxy)-6-methylhept-5-en-3-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)C=C(C)C)[C@@H]1C[C@@H](O)C(=C)[C@@H]2C=C[C@@](C)(O)[C@@H]2[C@@H]1O |
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InChI Identifier | InChI=1S/C24H36O7/c1-12(2)10-20(30-15(5)25)23(31-16(6)26)14(4)18-11-19(27)13(3)17-8-9-24(7,29)21(17)22(18)28/h8-10,14,17-23,27-29H,3,11H2,1-2,4-7H3/t14-,17+,18+,19-,20+,21+,22-,23+,24-/m1/s1 |
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InChI Key | LFAMFSQHBFIPSM-PRRJLTTFSA-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 pachydictyane and cneorubin diterpenoids. These are diterpenoids with a structure that is based either on the pachydictyane or the cneorubin skeleton. Pachydictyane is a bicyclic compound consisting of a guaiane skeleton that carries a prenyl group attached to the C12 carbon atom. Cneorubin is a tricyclic compound consisting of a cycloprop[e]azulene where the cyclopropane carries a methyl group and a 4-methylpentyl group. |
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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 | Pachydictyane and cneorubin diterpenoids |
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Alternative Parents | |
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Substituents | - Pachydictyane or cneorubin diterpenoid
- Dicarboxylic acid or derivatives
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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