Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 16:27:58 UTC |
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Updated at | 2022-09-06 16:27:58 UTC |
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NP-MRD ID | NP0234431 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-[(3r,5s,6r,7z,10s)-10-hydroxy-6-(3-hydroxypropyl)-10-methyl-3-[(1e,3e,5e)-2,6,10-trimethylundeca-1,3,5,9-tetraen-1-yl]-2-oxaspiro[4.5]decan-7-ylidene]propanal |
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Description | 2-[(3R,5S,6R,7Z,10S)-10-hydroxy-6-(3-hydroxypropyl)-10-methyl-3-[(1E,3E,5E)-2,6,10-trimethylundeca-1,3,5,9-tetraen-1-yl]-2-oxaspiro[4.5]Decan-7-ylidene]propanal belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 2-[(3r,5s,6r,7z,10s)-10-hydroxy-6-(3-hydroxypropyl)-10-methyl-3-[(1e,3e,5e)-2,6,10-trimethylundeca-1,3,5,9-tetraen-1-yl]-2-oxaspiro[4.5]decan-7-ylidene]propanal is found in Iris pseudacorus. Based on a literature review very few articles have been published on 2-[(3R,5S,6R,7Z,10S)-10-hydroxy-6-(3-hydroxypropyl)-10-methyl-3-[(1E,3E,5E)-2,6,10-trimethylundeca-1,3,5,9-tetraen-1-yl]-2-oxaspiro[4.5]Decan-7-ylidene]propanal. |
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Structure | CC(C)=CCC\C(C)=C\C=C\C(\C)=C\[C@H]1C[C@@]2(CO1)[C@H](CCCO)\C(CC[C@]2(C)O)=C(\C)C=O InChI=1S/C30H46O4/c1-22(2)10-7-11-23(3)12-8-13-24(4)18-26-19-30(21-34-26)28(14-9-17-31)27(25(5)20-32)15-16-29(30,6)33/h8,10,12-13,18,20,26,28,31,33H,7,9,11,14-17,19,21H2,1-6H3/b13-8+,23-12+,24-18+,27-25-/t26-,28+,29-,30+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H46O4 |
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Average Mass | 470.6940 Da |
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Monoisotopic Mass | 470.33961 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 | CC(C)=CCC\C(C)=C\C=C\C(\C)=C\[C@H]1C[C@@]2(CO1)[C@H](CCCO)\C(CC[C@]2(C)O)=C(\C)C=O |
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InChI Identifier | InChI=1S/C30H46O4/c1-22(2)10-7-11-23(3)12-8-13-24(4)18-26-19-30(21-34-26)28(14-9-17-31)27(25(5)20-32)15-16-29(30,6)33/h8,10,12-13,18,20,26,28,31,33H,7,9,11,14-17,19,21H2,1-6H3/b13-8+,23-12+,24-18+,27-25-/t26-,28+,29-,30+/m0/s1 |
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InChI Key | AIKJBFPXVYAIKI-HICRNETCSA-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 sesterterpenoids. These are terpenes composed of five consecutive isoprene units. |
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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 | Sesterterpenoids |
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Direct Parent | Sesterterpenoids |
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Alternative Parents | |
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Substituents | - Sesterterpenoid
- Alpha,beta-unsaturated aldehyde
- Cyclic alcohol
- Tetrahydrofuran
- Tertiary alcohol
- Enal
- Dialkyl ether
- Oxacycle
- Organoheterocyclic compound
- Ether
- Alcohol
- Organooxygen compound
- Primary alcohol
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Aldehyde
- 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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