Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 19:58:39 UTC |
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Updated at | 2022-09-05 19:58:39 UTC |
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NP-MRD ID | NP0219094 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2r,4s,4as,6as,6br,12as,12bs,14bs)-1,4,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-10-oxo-2,3,4,5,6,7,8,12b,13,14b-decahydropicene-4a-carboxylic acid |
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Description | 3-Oxo-2,19alpha,22alpha-trihydroxy-24-norurs-1,4,12-triene-28-oic acid belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. It was first documented in 2014 (PMID: 24747647). Based on a literature review very few articles have been published on 3-Oxo-2,19alpha,22alpha-trihydroxy-24-norurs-1,4,12-triene-28-oic acid. |
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Structure | C[C@@H]1C[C@H](O)[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=C(O)C(=O)C(C)=C5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O InChI=1S/C29H40O6/c1-15-13-21(31)29(24(33)34)12-11-26(4)18(23(29)28(15,6)35)7-8-20-25(3)14-19(30)22(32)16(2)17(25)9-10-27(20,26)5/h7,14-15,20-21,23,30-31,35H,8-13H2,1-6H3,(H,33,34)/t15-,20-,21+,23-,25+,26-,27-,28-,29-/m1/s1 |
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Synonyms | Value | Source |
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3-oxo-2,19a,22a-Trihydroxy-24-norurs-1,4,12-triene-28-Oate | Generator | 3-oxo-2,19a,22a-Trihydroxy-24-norurs-1,4,12-triene-28-Oic acid | Generator | 3-oxo-2,19alpha,22alpha-Trihydroxy-24-norurs-1,4,12-triene-28-Oate | Generator | 3-oxo-2,19Α,22α-trihydroxy-24-norurs-1,4,12-triene-28-Oate | Generator | 3-oxo-2,19Α,22α-trihydroxy-24-norurs-1,4,12-triene-28-Oic acid | Generator |
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Chemical Formula | C29H40O6 |
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Average Mass | 484.6330 Da |
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Monoisotopic Mass | 484.28249 Da |
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IUPAC Name | (1R,2R,4S,4aS,6aS,6bR,12aS,12bS,14bS)-1,4,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,10,12a,12b,13,14b-hexadecahydropicene-4a-carboxylic acid |
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Traditional Name | (1R,2R,4S,4aS,6aS,6bR,12aS,12bS,14bS)-1,4,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-10-oxo-2,3,4,5,6,7,8,12b,13,14b-decahydropicene-4a-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1C[C@H](O)[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=C(O)C(=O)C(C)=C5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O |
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InChI Identifier | InChI=1S/C29H40O6/c1-15-13-21(31)29(24(33)34)12-11-26(4)18(23(29)28(15,6)35)7-8-20-25(3)14-19(30)22(32)16(2)17(25)9-10-27(20,26)5/h7,14-15,20-21,23,30-31,35H,8-13H2,1-6H3,(H,33,34)/t15-,20-,21+,23-,25+,26-,27-,28-,29-/m1/s1 |
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InChI Key | NCWRZLRFPGSMMS-GJBWZMOUSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Hydroxy acids and derivatives |
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Sub Class | Beta hydroxy acids and derivatives |
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Direct Parent | Beta hydroxy acids and derivatives |
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Alternative Parents | |
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Substituents | - Beta-hydroxy acid
- Cyclic alcohol
- Tertiary alcohol
- Ketone
- Cyclic ketone
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Enol
- Monocarboxylic acid or derivatives
- Polyol
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- 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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