| Record Information |
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| Version | 2.0 |
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| Created at | 2023-11-29 04:20:29 UTC |
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| Updated at | 2024-09-03 04:18:11 UTC |
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| NP-MRD ID | NP0332153 |
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| Natural Product DOI | https://doi.org/10.57994/1310 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (aR,7R)- and (aS,7R)-7-dehydroxyprotosappanin B |
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| Description | (AR,7R)- and (aS,7R)-7-dehydroxyprotosappanin B belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond. Based on a literature review very few articles have been published on (aR,7R)- and (aS,7R)-7-dehydroxyprotosappanin B. |
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| Structure | [H][C@@]1(CO)COC2=CC(O)=CC=C2C2=C(C1)C=C(O)C(O)=C2.[H][C@@]1(CO)COC2=CC(O)=CC=C2C2=C(C1)C=C(O)C(O)=C2 InChI=1S/2C16H16O5/c2*17-7-9-3-10-4-14(19)15(20)6-13(10)12-2-1-11(18)5-16(12)21-8-9/h2*1-2,4-6,9,17-20H,3,7-8H2/t2*9-/m11/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C32H32O10 |
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| Average Mass | 576.5980 Da |
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| Monoisotopic Mass | 576.19955 Da |
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| IUPAC Name | bis((10R)-10-(hydroxymethyl)-8-oxatricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaene-5,14,15-triol) |
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| Traditional Name | bis((10R)-10-(hydroxymethyl)-8-oxatricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaene-5,14,15-triol) |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]1(CO)COC2=CC(O)=CC=C2C2=C(C1)C=C(O)C(O)=C2.[H][C@@]1(CO)COC2=CC(O)=CC=C2C2=C(C1)C=C(O)C(O)=C2 |
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| InChI Identifier | InChI=1S/2C16H16O5/c2*17-7-9-3-10-4-14(19)15(20)6-13(10)12-2-1-11(18)5-16(12)21-8-9/h2*1-2,4-6,9,17-20H,3,7-8H2/t2*9-/m11/s1 |
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| InChI Key | SEPZQWPYTQNYMH-USJXWOKUSA-N |
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| Experimental Spectra |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | wangxn@sdu.edu.cn | Shandong University | Xiao-Ning Wang | 2023-11-29 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | wangxn@sdu.edu.cn | Shandong University | Xiao-Ning Wang | 2023-11-29 | View Spectrum | | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | wangxn@sdu.edu.cn | Shandong University | Xiao-Ning Wang | 2023-11-29 | View Spectrum | | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | wangxn@sdu.edu.cn | Shandong University | Xiao-Ning Wang | 2023-11-29 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental) | wangxn@sdu.edu.cn | Shandong University | Xiao-Ning Wang | 2023-11-29 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | wangxn@sdu.edu.cn | Shandong University | Xiao-Ning Wang | 2023-11-29 | View Spectrum |
| | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| | 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 | This compound belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Biphenols |
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| Direct Parent | Biphenols |
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| Alternative Parents | |
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| Substituents | - Biphenol
- Long chain fatty alcohol
- Fatty alcohol
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Fatty acyl
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aromatic heteropolycyclic compound
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| Molecular Framework | Not Available |
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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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