| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 21:01:51 UTC |
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| Updated at | 2022-04-28 21:01:51 UTC |
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| NP-MRD ID | NP0075793 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Sterequinone B |
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| Description | (1S,12R,13S,16R,18S)-5-methoxy-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.0¹,¹⁰.0³,⁸.0¹²,¹⁶]Octadeca-3(8),4,6,10-tetraene-18-carbaldehyde belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Sterequinone B is found in Stereospermum colais and Stereospermum personatum . Based on a literature review very few articles have been published on (1S,12R,13S,16R,18S)-5-methoxy-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.0¹,¹⁰.0³,⁸.0¹²,¹⁶]Octadeca-3(8),4,6,10-tetraene-18-carbaldehyde. |
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| Structure | COC1=CC=C2C(=O)C3=C[C@@H]4[C@@H]5CC[C@@]4(C)O[C@@]3(C(=O)C2=C1)[C@@]5(C)C=O InChI=1S/C21H20O5/c1-19(10-22)14-6-7-20(2)15(14)9-16-17(23)12-5-4-11(25-3)8-13(12)18(24)21(16,19)26-20/h4-5,8-10,14-15H,6-7H2,1-3H3/t14-,15+,19-,20+,21-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C21H20O5 |
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| Average Mass | 352.3860 Da |
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| Monoisotopic Mass | 352.13107 Da |
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| IUPAC Name | (1S,12R,13S,16R,18S)-5-methoxy-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.0^{1,10}.0^{3,8}.0^{12,16}]octadeca-3,5,7,10-tetraene-18-carbaldehyde |
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| Traditional Name | (1S,12R,13S,16R,18S)-5-methoxy-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.0^{1,10}.0^{3,8}.0^{12,16}]octadeca-3,5,7,10-tetraene-18-carbaldehyde |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC=C2C(=O)C3=C[C@@H]4[C@@H]5CC[C@@]4(C)O[C@@]3(C(=O)C2=C1)[C@@]5(C)C=O |
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| InChI Identifier | InChI=1S/C21H20O5/c1-19(10-22)14-6-7-20(2)15(14)9-16-17(23)12-5-4-11(25-3)8-13(12)18(24)21(16,19)26-20/h4-5,8-10,14-15H,6-7H2,1-3H3/t14-,15+,19-,20+,21-/m0/s1 |
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| InChI Key | XFCFDLBMHYILFS-XWIKCTEUSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| Not Available | | 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 anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. |
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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 | Anthraquinones |
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| Alternative Parents | |
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| Substituents | - Anthraquinone
- 9,10-anthraquinone
- Naphthopyranone
- Naphthopyran
- Tetralin
- Naphthalene
- Aryl alkyl ketone
- Aryl ketone
- Quinone
- Anisole
- Pyranone
- Oxepane
- Alkyl aryl ether
- Pyran
- Oxane
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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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