| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 01:46:46 UTC |
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| Updated at | 2022-09-09 01:46:46 UTC |
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| NP-MRD ID | NP0277234 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1s,2r,13r,14r,15r,16r,17s,28r)-8,23,28-trihydroxy-6,21-dimethyl-3,10,18,25-tetraoxooctacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹³,¹⁷.0¹⁷,²⁶.0¹⁹,²⁴]octacosa-4,6,8,11,19,21,23,26-octaen-14-yl acetate |
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| Description | (1S,2R,13R,14R,15R,16R,17S,28R)-8,23,28-trihydroxy-6,21-dimethyl-3,10,18,25-tetraoxooctacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹³,¹⁷.0¹⁷,²⁶.0¹⁹,²⁴]Octacosa-4(9),5,7,11,19(24),20,22,26-octaen-14-yl acetate belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. (1s,2r,13r,14r,15r,16r,17s,28r)-8,23,28-trihydroxy-6,21-dimethyl-3,10,18,25-tetraoxooctacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹³,¹⁷.0¹⁷,²⁶.0¹⁹,²⁴]octacosa-4,6,8,11,19,21,23,26-octaen-14-yl acetate is found in Cladonia bellidiflora. Based on a literature review very few articles have been published on (1S,2R,13R,14R,15R,16R,17S,28R)-8,23,28-trihydroxy-6,21-dimethyl-3,10,18,25-tetraoxooctacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹³,¹⁷.0¹⁷,²⁶.0¹⁹,²⁴]Octacosa-4(9),5,7,11,19(24),20,22,26-octaen-14-yl acetate. |
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| Structure | CC(=O)O[C@@H]1[C@@H]2C=C3C(=O)C4=C(O)C=C(C)C=C4C(=O)[C@@]33[C@@H]4C=C5C(=O)C6=C(O)C=C(C)C=C6C(=O)[C@@]25[C@H]([C@@H]4O)[C@@H]13 InChI=1S/C32H24O9/c1-10-4-13-21(19(34)6-10)26(37)16-9-18-28(41-12(3)33)24-23-27(38)17(31(16,24)29(13)39)8-15-25(36)22-14(30(40)32(15,18)23)5-11(2)7-20(22)35/h4-9,17-18,23-24,27-28,34-35,38H,1-3H3/t17-,18+,23+,24+,27-,28-,31-,32-/m1/s1 |
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| Synonyms | | Value | Source |
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| (1S,2R,13R,14R,15R,16R,17S,28R)-8,23,28-Trihydroxy-6,21-dimethyl-3,10,18,25-tetraoxooctacyclo[14.11.1.0,.0,.0,.0,.0,.0,]octacosa-4(9),5,7,11,19(24),20,22,26-octaen-14-yl acetic acid | Generator |
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| Chemical Formula | C32H24O9 |
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| Average Mass | 552.5350 Da |
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| Monoisotopic Mass | 552.14203 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)O[C@@H]1[C@@H]2C=C3C(=O)C4=C(O)C=C(C)C=C4C(=O)[C@@]33[C@@H]4C=C5C(=O)C6=C(O)C=C(C)C=C6C(=O)[C@@]25[C@H]([C@@H]4O)[C@@H]13 |
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| InChI Identifier | InChI=1S/C32H24O9/c1-10-4-13-21(19(34)6-10)26(37)16-9-18-28(41-12(3)33)24-23-27(38)17(31(16,24)29(13)39)8-15-25(36)22-14(30(40)32(15,18)23)5-11(2)7-20(22)35/h4-9,17-18,23-24,27-28,34-35,38H,1-3H3/t17-,18+,23+,24+,27-,28-,31-,32-/m1/s1 |
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| InChI Key | RMNYMQYTXWYIAM-GJORHNLFSA-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 hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Anthracenes |
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| Sub Class | Anthraquinones |
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| Direct Parent | Hydroxyanthraquinones |
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| Alternative Parents | |
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| Substituents | - Hydroxyanthraquinone
- Naphthalene
- Tetralin
- Quinone
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Cyclic alcohol
- Vinylogous acid
- Ketone
- Carboxylic acid ester
- Secondary alcohol
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic 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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