| Record Information |
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| Version | 2.0 |
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| Created at | 2023-11-29 04:01:20 UTC |
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| Updated at | 2024-09-03 04:18:09 UTC |
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| NP-MRD ID | NP0332144 |
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| Natural Product DOI | https://doi.org/10.57994/1301 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (aR,7S)- and (aS,7S)-7-dehydroxy-di-O-10-methyl-13-acetylprotosappanin B |
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| Description | (AR,7S)- and (aS,7S)-7-dehydroxy-di-O-10-methyl-13-acetylprotosappanin B belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review very few articles have been published on (aR,7S)- and (aS,7S)-7-dehydroxy-di-O-10-methyl-13-acetylprotosappanin B. |
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| Structure | [H][C@@]1(COC(C)=O)COC2=CC(O)=CC=C2C2=C(C1)C=C(OC)C(O)=C2.[H][C@@]1(COC(C)=O)COC2=CC(O)=CC=C2C2=C(C1)C=C(OC)C(O)=C2 InChI=1S/2C19H20O6/c2*1-11(20)24-9-12-5-13-6-19(23-2)17(22)8-16(13)15-4-3-14(21)7-18(15)25-10-12/h2*3-4,6-8,12,21-22H,5,9-10H2,1-2H3/t2*12-/m11/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C38H40O12 |
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| Average Mass | 688.7260 Da |
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| Monoisotopic Mass | 688.25198 Da |
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| IUPAC Name | bis([(10S)-5,15-dihydroxy-14-methoxy-8-oxatricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaen-10-yl]methyl acetate) |
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| Traditional Name | bis([(10S)-5,15-dihydroxy-14-methoxy-8-oxatricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaen-10-yl]methyl acetate) |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]1(COC(C)=O)COC2=CC(O)=CC=C2C2=C(C1)C=C(OC)C(O)=C2.[H][C@@]1(COC(C)=O)COC2=CC(O)=CC=C2C2=C(C1)C=C(OC)C(O)=C2 |
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| InChI Identifier | InChI=1S/2C19H20O6/c2*1-11(20)24-9-12-5-13-6-19(23-2)17(22)8-16(13)15-4-3-14(21)7-18(15)25-10-12/h2*3-4,6-8,12,21-22H,5,9-10H2,1-2H3/t2*12-/m11/s1 |
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| InChI Key | GECYNIIKWGAZEL-FUKRVRFJSA-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, CDCl3, experimental) | wangxn@sdu.edu.cn | Shandong University | Xiao-Ning Wang | 2023-11-29 | View Spectrum | | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | wangxn@sdu.edu.cn | Shandong University | Xiao-Ning Wang | 2023-11-29 | View Spectrum | | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | wangxn@sdu.edu.cn | Shandong University | Xiao-Ning Wang | 2023-11-29 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | wangxn@sdu.edu.cn | Shandong University | Xiao-Ning Wang | 2023-11-29 | View Spectrum | | DEPT NMR | [13C, 13C] NMR Spectrum (2D, 151 MHz, CDCl3, experimental) | wangxn@sdu.edu.cn | Shandong University | Xiao-Ning Wang | 2023-11-29 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | wangxn@sdu.edu.cn | Shandong University | Xiao-Ning Wang | 2023-11-29 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, 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 fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty alcohol esters |
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| Direct Parent | Fatty alcohol esters |
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| Alternative Parents | |
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| Substituents | - Fatty alcohol ester
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- 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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