Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 00:30:50 UTC |
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Updated at | 2022-09-12 00:30:51 UTC |
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NP-MRD ID | NP0322003 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2z,6s)-6-[(1s,1's,2s,3ar,3'as,7as,7'as)-2-hydroxy-3'a,4,4,7a,7'a-pentamethyl-4',5-dioxo-octahydro-1'h,2h-1,5'-spirobi[inden]-1'-yl]-2-methylhept-2-enoic acid |
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Description | (2Z,6S)-6-[(1S,1'S,2S,3aR,3'aS,7aS,7'aS)-2-hydroxy-3'a,4,4,7a,7'a-pentamethyl-4',5-dioxo-hexadecahydro-1,5'-spirobi[indene]-1'-yl]-2-methylhept-2-enoic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (2z,6s)-6-[(1s,1's,2s,3ar,3'as,7as,7'as)-2-hydroxy-3'a,4,4,7a,7'a-pentamethyl-4',5-dioxo-octahydro-1'h,2h-1,5'-spirobi[inden]-1'-yl]-2-methylhept-2-enoic acid is found in Amphipterygium adstringens. Based on a literature review very few articles have been published on (2Z,6S)-6-[(1S,1'S,2S,3aR,3'aS,7aS,7'aS)-2-hydroxy-3'a,4,4,7a,7'a-pentamethyl-4',5-dioxo-hexadecahydro-1,5'-spirobi[indene]-1'-yl]-2-methylhept-2-enoic acid. |
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Structure | C[C@@H](CC\C=C(\C)C(O)=O)[C@@H]1CC[C@]2(C)C(=O)[C@]3(CC[C@@]12C)[C@@H](O)C[C@@H]1[C@]3(C)CCC(=O)C1(C)C InChI=1S/C30H46O5/c1-18(9-8-10-19(2)24(33)34)20-11-13-29(7)25(35)30(16-15-27(20,29)5)23(32)17-21-26(3,4)22(31)12-14-28(21,30)6/h10,18,20-21,23,32H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10-/t18-,20-,21-,23-,27-,28-,29+,30-/m0/s1 |
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Synonyms | Value | Source |
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(2Z,6S)-6-[(1S,1's,2S,3AR,3'as,7as,7'as)-2-hydroxy-3'a,4,4,7a,7'a-pentamethyl-4',5-dioxo-hexadecahydro-1,5'-spirobi[indene]-1'-yl]-2-methylhept-2-enoate | Generator |
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Chemical Formula | C30H46O5 |
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Average Mass | 486.6930 Da |
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Monoisotopic Mass | 486.33452 Da |
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IUPAC Name | (2Z,6S)-6-[(1S,1'S,2S,3aR,3'aS,7aS,7'aS)-2-hydroxy-3'a,4,4,7a,7'a-pentamethyl-4',5-dioxo-hexadecahydro-1,5'-spirobi[indene]-1'-yl]-2-methylhept-2-enoic acid |
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Traditional Name | (2Z,6S)-6-[(1S,1'S,2S,3aR,3'aS,7aS,7'aS)-2-hydroxy-3'a,4,4,7a,7'a-pentamethyl-4',5-dioxo-octahydro-1'H,2H-1,5'-spirobi[indene]-1'-yl]-2-methylhept-2-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H](CC\C=C(\C)C(O)=O)[C@@H]1CC[C@]2(C)C(=O)[C@]3(CC[C@@]12C)[C@@H](O)C[C@@H]1[C@]3(C)CCC(=O)C1(C)C |
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InChI Identifier | InChI=1S/C30H46O5/c1-18(9-8-10-19(2)24(33)34)20-11-13-29(7)25(35)30(16-15-27(20,29)5)23(32)17-21-26(3,4)22(31)12-14-28(21,30)6/h10,18,20-21,23,32H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10-/t18-,20-,21-,23-,27-,28-,29+,30-/m0/s1 |
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InChI Key | NRHGLEFWYOMSMY-NBIZHPMCSA-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 sesquiterpenoids. These are terpenes with three 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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Medium-chain fatty acid
- Branched fatty acid
- Hydroxy fatty acid
- Methyl-branched fatty acid
- Fatty acyl
- Fatty acid
- Unsaturated fatty acid
- Cyclic alcohol
- Ketone
- Secondary alcohol
- Cyclic ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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