Record Information |
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Version | 1.0 |
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Created at | 2024-03-29 14:27:28 UTC |
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Updated at | 2024-04-09 04:23:36 UTC |
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NP-MRD ID | NP0332750 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3α- hydroxycostic acid |
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Description | Not Available |
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Structure | [H][C@@]12C[C@H](CC[C@@]1(C)C[C@H](O)CC2=C)C(=C)C(O)=O InChI=1S/C15H22O3/c1-9-6-12(16)8-15(3)5-4-11(7-13(9)15)10(2)14(17)18/h11-13,16H,1-2,4-8H2,3H3,(H,17,18)/t11-,12+,13-,15-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H22O3 |
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Average Mass | 250.3380 Da |
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Monoisotopic Mass | 250.15689 Da |
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IUPAC Name | 2-[(2S,4aS,6R,8aS)-6-hydroxy-4a-methyl-8-methylidene-decahydronaphthalen-2-yl]prop-2-enoic acid |
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Traditional Name | 2-[(2S,4aS,6R,8aS)-6-hydroxy-4a-methyl-8-methylidene-octahydronaphthalen-2-yl]prop-2-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12C[C@H](CC[C@@]1(C)C[C@H](O)CC2=C)C(=C)C(O)=O |
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InChI Identifier | InChI=1S/C15H22O3/c1-9-6-12(16)8-15(3)5-4-11(7-13(9)15)10(2)14(17)18/h11-13,16H,1-2,4-8H2,3H3,(H,17,18)/t11-,12+,13-,15-/m0/s1 |
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InChI Key | OJYAVFSVHFLUKN-XFMPKHEZSA-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, 601 MHz, CDCl3, experimental) | kibrom.gebrehiwot@aau.edu.et | Addis Ababa University | Kibrom Bedane | 2024-03-29 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 601 MHz, CDCl3, experimental) | kibrom.gebrehiwot@aau.edu.et | Addis Ababa University | Kibrom Bedane | 2024-03-29 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 601 MHz, CDCl3, experimental) | kibrom.gebrehiwot@aau.edu.et | Addis Ababa University | Kibrom Bedane | 2024-03-29 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 601 MHz, CDCl3, experimental) | kibrom.gebrehiwot@aau.edu.et | Addis Ababa University | Kibrom Bedane | 2024-03-29 | View Spectrum | 1D_DEPT NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | kibrom.gebrehiwot@aau.edu.et | Addis Ababa University | Kibrom Bedane | 2024-03-29 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | kibrom.gebrehiwot@aau.edu.et | Addis Ababa University | Kibrom Bedane | 2024-03-29 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental) | kibrom.gebrehiwot@aau.edu.et | Addis Ababa University | Kibrom Bedane | 2024-03-29 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600.2230011 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150.942795469 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | 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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Classification | Not classified |
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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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