Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:23:09 UTC |
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Updated at | 2022-09-09 22:23:10 UTC |
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NP-MRD ID | NP0291335 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (10s)-10-[(1r,10s,19r)-5,14,15-trihydroxy-8,18,20-trioxapentacyclo[8.7.3.0¹,¹⁰.0²,⁷.0¹²,¹⁷]icosa-2,4,6,12,14,16-hexaen-19-yl]-8-oxatricyclo[10.4.0.0²,⁷]hexadeca-1(16),2,4,6,12,14-hexaene-5,10,14,15-tetrol |
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Description | (10S)-10-[(1R,10S,19R)-5,14,15-trihydroxy-8,18,20-trioxapentacyclo[8.7.3.0¹,¹⁰.0²,⁷.0¹²,¹⁷]Icosa-2(7),3,5,12,14,16-hexaen-19-yl]-8-oxatricyclo[10.4.0.0²,⁷]Hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Based on a literature review very few articles have been published on (10S)-10-[(1R,10S,19R)-5,14,15-trihydroxy-8,18,20-trioxapentacyclo[8.7.3.0¹,¹⁰.0²,⁷.0¹²,¹⁷]Icosa-2(7),3,5,12,14,16-hexaen-19-yl]-8-oxatricyclo[10.4.0.0²,⁷]Hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol. |
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Structure | OC1=CC=C2C(OC[C@@]34CC5=CC(O)=C(O)C=C5[C@@]23O[C@H](O4)[C@@]2(O)COC3=CC(O)=CC=C3C3=CC(O)=C(O)C=C3C2)=C1 InChI=1S/C32H26O11/c33-17-1-3-19-20-9-25(37)23(35)5-15(20)11-30(39,13-40-27(19)7-17)29-42-31-12-16-6-24(36)26(38)10-22(16)32(31,43-29)21-4-2-18(34)8-28(21)41-14-31/h1-10,29,33-39H,11-14H2/t29-,30-,31-,32-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C32H26O11 |
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Average Mass | 586.5490 Da |
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Monoisotopic Mass | 586.14751 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 | OC1=CC=C2C(OC[C@@]34CC5=CC(O)=C(O)C=C5[C@@]23O[C@H](O4)[C@@]2(O)COC3=CC(O)=CC=C3C3=CC(O)=C(O)C=C3C2)=C1 |
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InChI Identifier | InChI=1S/C32H26O11/c33-17-1-3-19-20-9-25(37)23(35)5-15(20)11-30(39,13-40-27(19)7-17)29-42-31-12-16-6-24(36)26(38)10-22(16)32(31,43-29)21-4-2-18(34)8-28(21)41-14-31/h1-10,29,33-39H,11-14H2/t29-,30-,31-,32-/m0/s1 |
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InChI Key | PTEHIEUVVCAMMF-YDPTYEFTSA-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 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | 1-benzopyrans |
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Alternative Parents | |
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Substituents | - 1-benzopyran
- Indane
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Tertiary alcohol
- Meta-dioxolane
- Oxacycle
- Polyol
- Ether
- Acetal
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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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