Record Information |
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Version | 2.0 |
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Created at | 2022-09-07 22:40:46 UTC |
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Updated at | 2022-09-07 22:40:46 UTC |
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NP-MRD ID | NP0257531 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4'-hydroxy-2,5-bis({[(3s)-3-hydroxybutanoyl]oxy})-4-(4-hydroxyphenyl)-6-[(3-phenylpropanoyl)oxy]-[1,1'-biphenyl]-3-yl (3r)-3-hydroxybutanoate |
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Description | 4'-Hydroxy-2-{[(3R)-3-hydroxybutanoyl]oxy}-6-{[(3S)-3-hydroxybutanoyl]oxy}-4-(4-hydroxyphenyl)-5-[(3-phenylpropanoyl)oxy]-[1,1'-biphenyl]-3-yl (3S)-3-hydroxybutanoate belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton. 4'-hydroxy-2,5-bis({[(3s)-3-hydroxybutanoyl]oxy})-4-(4-hydroxyphenyl)-6-[(3-phenylpropanoyl)oxy]-[1,1'-biphenyl]-3-yl (3r)-3-hydroxybutanoate is found in Paxillus curtisii. Based on a literature review very few articles have been published on 4'-hydroxy-2-{[(3R)-3-hydroxybutanoyl]oxy}-6-{[(3S)-3-hydroxybutanoyl]oxy}-4-(4-hydroxyphenyl)-5-[(3-phenylpropanoyl)oxy]-[1,1'-biphenyl]-3-yl (3S)-3-hydroxybutanoate. |
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Structure | C[C@H](O)CC(=O)OC1=C(OC(=O)C[C@@H](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/C39H40O13/c1-22(40)19-31(46)50-37-35(27-12-16-29(44)17-13-27)39(52-33(48)21-24(3)42)38(51-32(47)20-23(2)41)34(26-10-14-28(43)15-11-26)36(37)49-30(45)18-9-25-7-5-4-6-8-25/h4-8,10-17,22-24,40-44H,9,18-21H2,1-3H3/t22-,23-,24+/m0/s1 |
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Synonyms | Value | Source |
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4'-Hydroxy-2-{[(3R)-3-hydroxybutanoyl]oxy}-6-{[(3S)-3-hydroxybutanoyl]oxy}-4-(4-hydroxyphenyl)-5-[(3-phenylpropanoyl)oxy]-[1,1'-biphenyl]-3-yl (3S)-3-hydroxybutanoic acid | Generator |
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Chemical Formula | C39H40O13 |
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Average Mass | 716.7360 Da |
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Monoisotopic Mass | 716.24689 Da |
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IUPAC Name | 4'-hydroxy-2,5-bis({[(3S)-3-hydroxybutanoyl]oxy})-4-(4-hydroxyphenyl)-6-[(3-phenylpropanoyl)oxy]-[1,1'-biphenyl]-3-yl (3R)-3-hydroxybutanoate |
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Traditional Name | 4'-hydroxy-2,5-bis({[(3S)-3-hydroxybutanoyl]oxy})-4-(4-hydroxyphenyl)-6-[(3-phenylpropanoyl)oxy]-[1,1'-biphenyl]-3-yl (3R)-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(=O)C[C@@H](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/C39H40O13/c1-22(40)19-31(46)50-37-35(27-12-16-29(44)17-13-27)39(52-33(48)21-24(3)42)38(51-32(47)20-23(2)41)34(26-10-14-28(43)15-11-26)36(37)49-30(45)18-9-25-7-5-4-6-8-25/h4-8,10-17,22-24,40-44H,9,18-21H2,1-3H3/t22-,23-,24+/m0/s1 |
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InChI Key | XNQWFEHOBPPJTQ-KMDXXIMOSA-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 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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