| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 17:24:59 UTC |
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| Updated at | 2022-04-28 17:24:59 UTC |
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| NP-MRD ID | NP0072035 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (-)-Curtisian E |
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| Description | Curtisian E belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton. (-)-Curtisian E is found in Paxillus curtisii. (-)-Curtisian E was first documented in 2013 (PMID: 23872194). Based on a literature review very few articles have been published on Curtisian E. |
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| Structure | C[C@H](O)CC(=O)OC1=C(OC(C)=O)C(C2=CC=C(O)C=C2)=C(OC(=O)C[C@H](C)O)C(OC(=O)CCC2=CC=CC=C2)=C1C1=CC=C(O)C=C1 InChI=1S/C37H36O12/c1-21(38)19-30(44)48-35-33(26-12-16-28(42)17-13-26)36(47-29(43)18-9-24-7-5-4-6-8-24)37(49-31(45)20-22(2)39)32(34(35)46-23(3)40)25-10-14-27(41)15-11-25/h4-8,10-17,21-22,38-39,41-42H,9,18-20H2,1-3H3/t21-,22-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C37H36O12 |
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| Average Mass | 672.6830 Da |
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| Monoisotopic Mass | 672.22068 Da |
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| IUPAC Name | 5-(acetyloxy)-4'-hydroxy-6-{[(3S)-3-hydroxybutanoyl]oxy}-4-(4-hydroxyphenyl)-2-[(3-phenylpropanoyl)oxy]-[1,1'-biphenyl]-3-yl (3S)-3-hydroxybutanoate |
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| Traditional Name | 5-(acetyloxy)-4'-hydroxy-6-{[(3S)-3-hydroxybutanoyl]oxy}-4-(4-hydroxyphenyl)-2-[(3-phenylpropanoyl)oxy]-[1,1'-biphenyl]-3-yl (3S)-3-hydroxybutanoate |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H](O)CC(=O)OC1=C(OC(C)=O)C(C2=CC=C(O)C=C2)=C(OC(=O)C[C@H](C)O)C(OC(=O)CCC2=CC=CC=C2)=C1C1=CC=C(O)C=C1 |
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| InChI Identifier | InChI=1S/C37H36O12/c1-21(38)19-30(44)48-35-33(26-12-16-28(42)17-13-26)36(47-29(43)18-9-24-7-5-4-6-8-24)37(49-31(45)20-22(2)39)32(34(35)46-23(3)40)25-10-14-27(41)15-11-25/h4-8,10-17,21-22,38-39,41-42H,9,18-20H2,1-3H3/t21-,22-/m0/s1 |
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| InChI Key | ZSZFXMPJLHYIGN-VXKWHMMOSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton. |
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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 | Terphenyls |
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| Direct Parent | P-terphenyls |
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| Alternative Parents | |
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| Substituents | - Para-terphenyl
- Tetracarboxylic acid or derivatives
- Biphenyl
- Phenol ester
- Phenoxy compound
- 1-hydroxy-2-unsubstituted benzenoid
- Beta-hydroxy acid
- Fatty acid ester
- Phenol
- Hydroxy acid
- Fatty acyl
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- 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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