| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-01 22:08:48 UTC |
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| Updated at | 2022-09-01 22:08:48 UTC |
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| NP-MRD ID | NP0143398 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (5r,7s,22r,24s)-11,18-dihydroxy-5,7,12,17,22,24-hexamethyl-6,23-dioxaheptacyclo[13.11.1.1²,¹⁰.0³,⁸.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3(8),10,12,14,16,18,21(26)-nonaene-9,20-dione |
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| Description | (5R,7S,22R,24S)-11,18-dihydroxy-5,7,12,17,22,24-hexamethyl-6,23-dioxaheptacyclo[13.11.1.1²,¹⁰.0³,⁸.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]Octacosa-1(27),2(28),3(8),10,12,14,16,18,21(26)-nonaene-9,20-dione belongs to the class of organic compounds known as perylenequinones. These are heterocyclic compounds characterized by two 8-hydroxy-1,4-dihydronaphthalen-1-one moieties joined together one or two CC-bonds. (5r,7s,22r,24s)-11,18-dihydroxy-5,7,12,17,22,24-hexamethyl-6,23-dioxaheptacyclo[13.11.1.1²,¹⁰.0³,⁸.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3(8),10,12,14,16,18,21(26)-nonaene-9,20-dione is found in Scutia myrtina. Based on a literature review very few articles have been published on (5R,7S,22R,24S)-11,18-dihydroxy-5,7,12,17,22,24-hexamethyl-6,23-dioxaheptacyclo[13.11.1.1²,¹⁰.0³,⁸.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]Octacosa-1(27),2(28),3(8),10,12,14,16,18,21(26)-nonaene-9,20-dione. |
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| Structure | C[C@H]1CC2=C([C@@H](C)O1)C(=O)C1=C(O)C(C)=CC3=C4C=C(C)C(O)=C5C(=O)C6=C(C[C@@H](C)O[C@H]6C)C(C2=C13)=C45 InChI=1S/C32H30O6/c1-11-7-17-18-8-12(2)30(34)28-24(18)26(20-10-14(4)38-16(6)22(20)32(28)36)25-19-9-13(3)37-15(5)21(19)31(35)27(23(17)25)29(11)33/h7-8,13-16,33-34H,9-10H2,1-6H3/t13-,14+,15+,16- |
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| Synonyms | Not Available |
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| Chemical Formula | C32H30O6 |
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| Average Mass | 510.5860 Da |
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| Monoisotopic Mass | 510.20424 Da |
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| IUPAC Name | (5R,7S,22R,24S)-11,18-dihydroxy-5,7,12,17,22,24-hexamethyl-6,23-dioxaheptacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1(27),2(28),3(8),10,12,14,16,18,21(26)-nonaene-9,20-dione |
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| Traditional Name | (5R,7S,22R,24S)-11,18-dihydroxy-5,7,12,17,22,24-hexamethyl-6,23-dioxaheptacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1(27),2(28),3(8),10,12,14,16,18,21(26)-nonaene-9,20-dione |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H]1CC2=C([C@@H](C)O1)C(=O)C1=C(O)C(C)=CC3=C4C=C(C)C(O)=C5C(=O)C6=C(C[C@@H](C)O[C@H]6C)C(C2=C13)=C45 |
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| InChI Identifier | InChI=1S/C32H30O6/c1-11-7-17-18-8-12(2)30(34)28-24(18)26(20-10-14(4)38-16(6)22(20)32(28)36)25-19-9-13(3)37-15(5)21(19)31(35)27(23(17)25)29(11)33/h7-8,13-16,33-34H,9-10H2,1-6H3/t13-,14+,15+,16- |
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| InChI Key | IIMXJHNJKQEIJM-SYMSYNOKSA-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 perylenequinones. These are heterocyclic compounds characterized by two 8-hydroxy-1,4-dihydronaphthalen-1-one moieties joined together one or two CC-bonds. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Perylenequinones |
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| Sub Class | Not Available |
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| Direct Parent | Perylenequinones |
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| Alternative Parents | |
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| Substituents | - Perylenequinone
- Phenanthrol
- Anthracene
- Naphthopyran
- Phenanthrene
- 2-naphthol
- 1-naphthol
- Benzopyran
- Isochromane
- 2-benzopyran
- Pyran
- Vinylogous acid
- Organoheterocyclic compound
- Oxacycle
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic 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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