Record Information |
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Version | 2.0 |
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Created at | 2022-09-03 13:58:31 UTC |
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Updated at | 2022-09-03 13:58:31 UTC |
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NP-MRD ID | NP0176334 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(3as,5as,6r,9ar,9bs)-3a-hydroxy-6,9a,9b-trimethyl-3,7-dioxo-hexahydro-1h-cyclopenta[a]naphthalen-6-yl]acetic acid |
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Description | 2-[(3AS,5aS,6R,9aR,9bS)-3a-hydroxy-6,9a,9b-trimethyl-3,7-dioxo-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]acetic acid belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. [(3as,5as,6r,9ar,9bs)-3a-hydroxy-6,9a,9b-trimethyl-3,7-dioxo-hexahydro-1h-cyclopenta[a]naphthalen-6-yl]acetic acid is found in Barbacenia flava. It was first documented in 2022 (PMID: 36057450). Based on a literature review a significant number of articles have been published on 2-[(3aS,5aS,6R,9aR,9bS)-3a-hydroxy-6,9a,9b-trimethyl-3,7-dioxo-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]acetic acid (PMID: 36057449) (PMID: 36057448) (PMID: 36057447) (PMID: 36057446). |
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Structure | C[C@@]12CCC(=O)[C@]1(O)CC[C@@H]1[C@@](C)(CC(O)=O)C(=O)CC[C@@]21C InChI=1S/C18H26O5/c1-15(10-14(21)22)11-4-9-18(23)13(20)6-8-17(18,3)16(11,2)7-5-12(15)19/h11,23H,4-10H2,1-3H3,(H,21,22)/t11-,15-,16-,17+,18-/m1/s1 |
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Synonyms | Value | Source |
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2-[(3AS,5as,6R,9ar,9BS)-3a-hydroxy-6,9a,9b-trimethyl-3,7-dioxo-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]acetate | Generator |
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Chemical Formula | C18H26O5 |
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Average Mass | 322.4010 Da |
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Monoisotopic Mass | 322.17802 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@@]12CCC(=O)[C@]1(O)CC[C@@H]1[C@@](C)(CC(O)=O)C(=O)CC[C@@]21C |
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InChI Identifier | InChI=1S/C18H26O5/c1-15(10-14(21)22)11-4-9-18(23)13(20)6-8-17(18,3)16(11,2)7-5-12(15)19/h11,23H,4-10H2,1-3H3,(H,21,22)/t11-,15-,16-,17+,18-/m1/s1 |
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InChI Key | PUZKHWFCLGKPQB-VGLCKJCNSA-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 prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Eicosanoids |
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Direct Parent | Prostaglandins and related compounds |
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Alternative Parents | |
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Substituents | - Prostaglandin skeleton
- Tertiary alcohol
- Cyclic alcohol
- Cyclic ketone
- Ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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