| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-29 01:39:00 UTC |
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| Updated at | 2022-04-29 01:39:00 UTC |
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| NP-MRD ID | NP0080643 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Haperforin F |
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| Description | SCHEMBL14698187 belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Haperforin F is found in Harrisonia perforata . Based on a literature review very few articles have been published on SCHEMBL14698187. |
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| Structure | COC(=O)[C@@]1(O)C(=O)[C@@]2(C)[C@@H]3CC(=O)OC(C)(C)[C@@]33CC(=O)O[C@@]3(C)[C@H]2CC[C@@]1(C)C(=O)C1=COC=C1 InChI=1S/C27H32O10/c1-22(2)26-12-18(29)37-25(26,5)15-7-9-23(3,19(30)14-8-10-35-13-14)27(33,21(32)34-6)20(31)24(15,4)16(26)11-17(28)36-22/h8,10,13,15-16,33H,7,9,11-12H2,1-6H3/t15-,16-,23-,24+,25-,26+,27-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C27H32O10 |
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| Average Mass | 516.5430 Da |
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| Monoisotopic Mass | 516.19955 Da |
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| IUPAC Name | methyl (1S,2S,6R,11R,12S,14S,15R)-15-(furan-3-carbonyl)-14-hydroxy-2,7,7,12,15-pentamethyl-4,9,13-trioxo-3,8-dioxatetracyclo[10.5.0.0^{2,6}.0^{6,11}]heptadecane-14-carboxylate |
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| Traditional Name | methyl (1S,2S,6R,11R,12S,14S,15R)-15-(furan-3-carbonyl)-14-hydroxy-2,7,7,12,15-pentamethyl-4,9,13-trioxo-3,8-dioxatetracyclo[10.5.0.0^{2,6}.0^{6,11}]heptadecane-14-carboxylate |
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| CAS Registry Number | Not Available |
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| SMILES | COC(=O)[C@@]1(O)C(=O)[C@@]2(C)[C@@H]3CC(=O)OC(C)(C)[C@@]33CC(=O)O[C@@]3(C)[C@H]2CC[C@@]1(C)C(=O)C1=COC=C1 |
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| InChI Identifier | InChI=1S/C27H32O10/c1-22(2)26-12-18(29)37-25(26,5)15-7-9-23(3,19(30)14-8-10-35-13-14)27(33,21(32)34-6)20(31)24(15,4)16(26)11-17(28)36-22/h8,10,13,15-16,33H,7,9,11-12H2,1-6H3/t15-,16-,23-,24+,25-,26+,27-/m0/s1 |
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| InChI Key | ZCRRBAIUVLLATL-BWMAVLBJSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 terpene lactones. These are prenol lipids containing a lactone ring. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Prenol lipids |
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| Sub Class | Terpene lactones |
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| Direct Parent | Terpene lactones |
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| Alternative Parents | |
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| Substituents | - Terpene lactone
- Aromatic monoterpenoid
- Monoterpenoid
- Tricarboxylic acid or derivatives
- Gamma-keto acid
- Aryl ketone
- Aryl alkyl ketone
- Delta valerolactone
- Delta_valerolactone
- Gamma butyrolactone
- Acyloin
- Keto acid
- Oxane
- Heteroaromatic compound
- Tetrahydrofuran
- Tertiary alcohol
- Cyclic alcohol
- Methyl ester
- Furan
- Carboxylic acid ester
- Lactone
- Ketone
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Alcohol
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- 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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