Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 05:15:17 UTC |
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Updated at | 2022-09-06 05:15:17 UTC |
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NP-MRD ID | NP0226272 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (7e,9e,11e)-12-[(1z,6z)-16-{[(2s,3r,5s,6s)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,7,15,19-tetramethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.0²,⁶.0¹²,¹⁷]icosa-1,6,18-trien-20-yl]-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoic acid |
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Description | Aurantin b belongs to the class of organic compounds known as hydroxyeicosatrienoic acids. These are eicosanoic acids with an attached hydroxyl group and three CC double bonds. It was first documented in 1988 (PMID: 2458093). Based on a literature review very few articles have been published on aurantin b. |
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Structure | CC(CC(O)C(C)C(O)=O)C\C(C)=C\C=C\C=C\C1C(C)=CC2C(CCC(C)C2O[C@H]2O[C@@H](C)[C@H](O)C(=O)[C@@H]2O)C2\C1=C1\C(C)C(O)C\C\1=C(C)\C(=O)OC2=O InChI=1S/C44H60O12/c1-20(16-21(2)17-32(45)26(7)41(50)51)12-10-9-11-13-28-23(4)18-31-29(15-14-22(3)40(31)55-44-39(49)38(48)37(47)27(8)54-44)36-35(28)34-25(6)33(46)19-30(34)24(5)42(52)56-43(36)53/h9-13,18,21-22,25-29,31-33,36-37,39-40,44-47,49H,14-17,19H2,1-8H3,(H,50,51)/b10-9+,13-11+,20-12+,30-24-,35-34-/t21?,22?,25?,26?,27-,28?,29?,31?,32?,33?,36?,37-,39-,40?,44+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C44H60O12 |
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Average Mass | 780.9520 Da |
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Monoisotopic Mass | 780.40848 Da |
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IUPAC Name | (7E,9E,11E)-12-[(6Z)-16-{[(2S,3R,5S,6S)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,7,15,19-tetramethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.0^{2,6}.0^{12,17}]icosa-1,6,18-trien-20-yl]-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoic acid |
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Traditional Name | (7E,9E,11E)-12-[(6Z)-16-{[(2S,3R,5S,6S)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy}-4-hydroxy-3,7,15,19-tetramethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.0^{2,6}.0^{12,17}]icosa-1,6,18-trien-20-yl]-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(CC(O)C(C)C(O)=O)C\C(C)=C\C=C\C=C\C1C(C)=CC2C(CCC(C)C2O[C@H]2O[C@@H](C)[C@H](O)C(=O)[C@@H]2O)C2\C1=C1\C(C)C(O)C\C\1=C(C)\C(=O)OC2=O |
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InChI Identifier | InChI=1S/C44H60O12/c1-20(16-21(2)17-32(45)26(7)41(50)51)12-10-9-11-13-28-23(4)18-31-29(15-14-22(3)40(31)55-44-39(49)38(48)37(47)27(8)54-44)36-35(28)34-25(6)33(46)19-30(34)24(5)42(52)56-43(36)53/h9-13,18,21-22,25-29,31-33,36-37,39-40,44-47,49H,14-17,19H2,1-8H3,(H,50,51)/b10-9+,13-11+,20-12+,30-24-,35-34-/t21?,22?,25?,26?,27-,28?,29?,31?,32?,33?,36?,37-,39-,40?,44+/m0/s1 |
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InChI Key | MPPYMLNQFAPEHU-WICFQGSQSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydroxyeicosatrienoic acids. These are eicosanoic acids with an attached hydroxyl group and three CC double bonds. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Eicosanoids |
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Direct Parent | Hydroxyeicosatrienoic acids |
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Alternative Parents | |
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Substituents | - Hydroxyeicosatrienoic acid
- Tricarboxylic acid or derivatives
- Fatty alcohol
- Beta-hydroxy acid
- Oxane
- Monosaccharide
- Hydroxy acid
- Cyclic alcohol
- Carboxylic acid anhydride
- Cyclic ketone
- Secondary alcohol
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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