Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 00:09:34 UTC |
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Updated at | 2022-09-04 00:09:34 UTC |
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NP-MRD ID | NP0184906 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,4r,4ar,6as,6br,8ar,12ar,12br,14bs)-4,11-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,12b,13,14b-decahydro-1h-picene-2-carboxylic acid |
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Description | 2,22Beta-Dihydroxy-3-oxooleana-1,12-diene-29-oic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2s,4r,4ar,6as,6br,8ar,12ar,12br,14bs)-4,11-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,12b,13,14b-decahydro-1h-picene-2-carboxylic acid is found in Tripterygium wilfordii. Based on a literature review very few articles have been published on 2,22beta-Dihydroxy-3-oxooleana-1,12-diene-29-oic acid. |
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Structure | CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@@](C)(C[C@@H](O)[C@]5(C)CC[C@@]34C)C(O)=O)[C@@]2(C)C=C(O)C1=O InChI=1S/C30H44O5/c1-25(2)20-10-11-30(7)21(28(20,5)15-19(31)23(25)33)9-8-17-18-14-26(3,24(34)35)16-22(32)27(18,4)12-13-29(17,30)6/h8,15,18,20-22,31-32H,9-14,16H2,1-7H3,(H,34,35)/t18-,20-,21+,22+,26-,27+,28-,29+,30+/m0/s1 |
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Synonyms | Value | Source |
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2,22b-Dihydroxy-3-oxooleana-1,12-diene-29-Oate | Generator | 2,22b-Dihydroxy-3-oxooleana-1,12-diene-29-Oic acid | Generator | 2,22beta-Dihydroxy-3-oxooleana-1,12-diene-29-Oate | Generator | 2,22Β-dihydroxy-3-oxooleana-1,12-diene-29-Oate | Generator | 2,22Β-dihydroxy-3-oxooleana-1,12-diene-29-Oic acid | Generator |
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Chemical Formula | C30H44O5 |
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Average Mass | 484.6770 Da |
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Monoisotopic Mass | 484.31887 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 | CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@@](C)(C[C@@H](O)[C@]5(C)CC[C@@]34C)C(O)=O)[C@@]2(C)C=C(O)C1=O |
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InChI Identifier | InChI=1S/C30H44O5/c1-25(2)20-10-11-30(7)21(28(20,5)15-19(31)23(25)33)9-8-17-18-14-26(3,24(34)35)16-22(32)27(18,4)12-13-29(17,30)6/h8,15,18,20-22,31-32H,9-14,16H2,1-7H3,(H,34,35)/t18-,20-,21+,22+,26-,27+,28-,29+,30+/m0/s1 |
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InChI Key | QKILFMSWLLPBID-MFWVMLLYSA-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 triterpenoids. These are terpene molecules containing six 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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Cyclohexenone
- Cyclic alcohol
- Ketone
- Secondary alcohol
- Cyclic ketone
- Carboxylic acid derivative
- Carboxylic acid
- Enol
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- 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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