| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-03 15:35:49 UTC |
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| Updated at | 2022-09-03 15:35:49 UTC |
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| NP-MRD ID | NP0177718 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1e,4s,5r,8s,13r,16s,19r,21s,22r)-21-hydroperoxy-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1,10-dien-14-one |
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| Description | (4S,5R,8S,13R,16S,19R,21S,22R)-21-hydroperoxy-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]Docosa-1,10-dien-14-one belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. (1e,4s,5r,8s,13r,16s,19r,21s,22r)-21-hydroperoxy-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1,10-dien-14-one is found in Vincetoxicum stauntonii. Based on a literature review very few articles have been published on (4S,5R,8S,13R,16S,19R,21S,22R)-21-hydroperoxy-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]Docosa-1,10-dien-14-one. |
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| Structure | C[C@@]12OC[C@H]3OC(=O)[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C\C=C(\[C@H](OO)O1)[C@@H]23 InChI=1S/C21H28O7/c1-20-8-7-12(22)9-11(20)3-4-13-15(20)6-5-14-17-16(26-18(13)23)10-25-21(17,2)27-19(14)28-24/h3,5,12-13,15-17,19,22,24H,4,6-10H2,1-2H3/b14-5+/t12-,13+,15-,16+,17+,19-,20-,21+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C21H28O7 |
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| Average Mass | 392.4480 Da |
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| Monoisotopic Mass | 392.18350 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 | C[C@@]12OC[C@H]3OC(=O)[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C\C=C(\[C@H](OO)O1)[C@@H]23 |
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| InChI Identifier | InChI=1S/C21H28O7/c1-20-8-7-12(22)9-11(20)3-4-13-15(20)6-5-14-17-16(26-18(13)23)10-25-21(17,2)27-19(14)28-24/h3,5,12-13,15-17,19,22,24H,4,6-10H2,1-2H3/b14-5+/t12-,13+,15-,16+,17+,19-,20-,21+/m0/s1 |
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| InChI Key | RUHYVNDSXWCFOW-VPNZEDHFSA-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 | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Furofurans |
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| Sub Class | Not Available |
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| Direct Parent | Furofurans |
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| Alternative Parents | |
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| Substituents | - Furofuran
- Ketal
- Cyclic alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Hydroperoxide
- Secondary alcohol
- Peroxol
- Monocarboxylic acid or derivatives
- Alkyl hydroperoxide
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic 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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