| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 14:38:46 UTC |
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| Updated at | 2022-09-12 14:38:46 UTC |
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| NP-MRD ID | NP0329849 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2e,6e,10e)-12-(2,5-dihydroxy-3-methylphenyl)-2-[(3r)-3-hydroxy-4-methylpent-4-en-1-yl]-6,10-dimethyldodeca-2,6,10-trienoic acid |
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| Description | (2E,6E,10E)-12-(2,5-dihydroxy-3-methylphenyl)-2-[(3R)-3-hydroxy-4-methylpent-4-en-1-yl]-6,10-dimethyldodeca-2,6,10-trienoic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (2e,6e,10e)-12-(2,5-dihydroxy-3-methylphenyl)-2-[(3r)-3-hydroxy-4-methylpent-4-en-1-yl]-6,10-dimethyldodeca-2,6,10-trienoic acid is found in Sargassum yezoense. Based on a literature review very few articles have been published on (2E,6E,10E)-12-(2,5-dihydroxy-3-methylphenyl)-2-[(3R)-3-hydroxy-4-methylpent-4-en-1-yl]-6,10-dimethyldodeca-2,6,10-trienoic acid. |
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| Structure | CC(=C)[C@H](O)CC\C(=C/CC\C(C)=C\CC\C(C)=C\CC1=CC(O)=CC(C)=C1O)C(O)=O InChI=1S/C27H38O5/c1-18(2)25(29)15-14-22(27(31)32)11-7-10-19(3)8-6-9-20(4)12-13-23-17-24(28)16-21(5)26(23)30/h8,11-12,16-17,25,28-30H,1,6-7,9-10,13-15H2,2-5H3,(H,31,32)/b19-8+,20-12+,22-11+/t25-/m1/s1 |
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| Synonyms | | Value | Source |
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| (2E,6E,10E)-12-(2,5-Dihydroxy-3-methylphenyl)-2-[(3R)-3-hydroxy-4-methylpent-4-en-1-yl]-6,10-dimethyldodeca-2,6,10-trienoate | Generator |
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| Chemical Formula | C27H38O5 |
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| Average Mass | 442.5960 Da |
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| Monoisotopic Mass | 442.27192 Da |
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| IUPAC Name | (2E,6E,10E)-12-(2,5-dihydroxy-3-methylphenyl)-2-[(3R)-3-hydroxy-4-methylpent-4-en-1-yl]-6,10-dimethyldodeca-2,6,10-trienoic acid |
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| Traditional Name | (2E,6E,10E)-12-(2,5-dihydroxy-3-methylphenyl)-2-[(3R)-3-hydroxy-4-methylpent-4-en-1-yl]-6,10-dimethyldodeca-2,6,10-trienoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=C)[C@H](O)CC\C(=C/CC\C(C)=C\CC\C(C)=C\CC1=CC(O)=CC(C)=C1O)C(O)=O |
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| InChI Identifier | InChI=1S/C27H38O5/c1-18(2)25(29)15-14-22(27(31)32)11-7-10-19(3)8-6-9-20(4)12-13-23-17-24(28)16-21(5)26(23)30/h8,11-12,16-17,25,28-30H,1,6-7,9-10,13-15H2,2-5H3,(H,31,32)/b19-8+,20-12+,22-11+/t25-/m1/s1 |
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| InChI Key | SGWHPIMKKUGGBI-VIKLAXGKSA-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
- Long-chain fatty acid
- Prenylbenzoquinol
- Hydroquinone
- M-cresol
- O-cresol
- Methyl-branched fatty acid
- Toluene
- Phenol
- Branched fatty acid
- Hydroxy fatty acid
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Unsaturated fatty acid
- Fatty acyl
- Monocyclic benzene moiety
- Fatty acid
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Hydrocarbon derivative
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- 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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