Record Information |
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Version | 1.0 |
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Created at | 2021-06-20 20:11:32 UTC |
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Updated at | 2021-06-30 00:09:17 UTC |
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NP-MRD ID | NP0037218 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3beta,21beta,24-trihydroxy-30-noroleana-12,20(29)-dien-28-oic acid |
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Provided By | JEOL Database |
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Description | 3Beta,21beta,24-Trihydroxy-30-noroleana-12,20(29)-diene-28-oic acid belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. 3beta,21beta,24-trihydroxy-30-noroleana-12,20(29)-dien-28-oic acid is found in Stauntonia obovatifoliola and Stauntonia obovatifoliola Hayata subsp. intermedia. It was first documented in 2008 (Wei, Y., et al.). Based on a literature review very few articles have been published on 3beta,21beta,24-Trihydroxy-30-noroleana-12,20(29)-diene-28-oic acid. |
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Structure | [H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])C(=C([H])[H])[C@@]([H])(O[H])C2([H])[H])C([H])([H])[H] InChI=1S/C29H44O5/c1-17-14-19-18-6-7-22-25(2)10-9-23(32)26(3,16-30)21(25)8-11-28(22,5)27(18,4)12-13-29(19,24(33)34)15-20(17)31/h6,19-23,30-32H,1,7-16H2,2-5H3,(H,33,34)/t19-,20-,21+,22+,23-,25-,26+,27+,28+,29+/m0/s1 |
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Synonyms | Value | Source |
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3b,21b,24-Trihydroxy-30-noroleana-12,20(29)-diene-28-Oate | Generator | 3b,21b,24-Trihydroxy-30-noroleana-12,20(29)-diene-28-Oic acid | Generator | 3beta,21beta,24-Trihydroxy-30-noroleana-12,20(29)-diene-28-Oate | Generator | 3Β,21β,24-trihydroxy-30-noroleana-12,20(29)-diene-28-Oate | Generator | 3Β,21β,24-trihydroxy-30-noroleana-12,20(29)-diene-28-Oic acid | Generator |
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Chemical Formula | C29H44O5 |
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Average Mass | 472.6660 Da |
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Monoisotopic Mass | 472.31887 Da |
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IUPAC Name | (3S,4aR,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid |
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Traditional Name | (3S,4aR,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | [H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])C(=C([H])[H])[C@@]([H])(O[H])C2([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C29H44O5/c1-17-14-19-18-6-7-22-25(2)10-9-23(32)26(3,16-30)21(25)8-11-28(22,5)27(18,4)12-13-29(19,24(33)34)15-20(17)31/h6,19-23,30-32H,1,7-16H2,2-5H3,(H,33,34)/t19-,20-,21+,22+,23-,25-,26+,27+,28+,29+/m0/s1 |
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InChI Key | OGGDJTVGRGWLTQ-ZFRBKWLRSA-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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1D NMR | 13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, C5D5N, 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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Description | Belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Not Available |
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Direct Parent | Steroids and steroid derivatives |
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Alternative Parents | |
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Substituents | - Steroid
- Cyclic alcohol
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- 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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