Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 21:59:51 UTC |
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Updated at | 2021-06-29 23:58:52 UTC |
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NP-MRD ID | NP0030719 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | imberbic acid. 1alpha,3beta-hydroxyimberbic acid |
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Provided By | JEOL Database |
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Description | 1Alpha,3beta-Dihydroxyoleana-12-ene-29-oic acid, also known as 1α,3β-dihydroxyoleana-12-ene-29-Oate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. imberbic acid. 1alpha,3beta-hydroxyimberbic acid is found in Combretum imberbe. It was first documented in 2021 (PMID: 34128694). Based on a literature review a significant number of articles have been published on 1alpha,3beta-Dihydroxyoleana-12-ene-29-oic acid (PMID: 34106769) (PMID: 34100951) (PMID: 34098144) (PMID: 34097902). |
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Structure | [H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])[H] InChI=1S/C30H48O4/c1-25(2)20-10-11-29(6)21(30(20,7)23(32)16-22(25)31)9-8-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-28(18,29)5/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21-,22-,23-,26+,27+,28+,29+,30-/m0/s1 |
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Synonyms | Value | Source |
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1a,3b-Dihydroxyoleana-12-ene-29-Oate | Generator | 1a,3b-Dihydroxyoleana-12-ene-29-Oic acid | Generator | 1alpha,3beta-Dihydroxyoleana-12-ene-29-Oate | Generator | 1Α,3β-dihydroxyoleana-12-ene-29-Oate | Generator | 1Α,3β-dihydroxyoleana-12-ene-29-Oic acid | Generator |
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Chemical Formula | C30H48O4 |
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Average Mass | 472.7100 Da |
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Monoisotopic Mass | 472.35526 Da |
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IUPAC Name | (2R,4aS,6aS,6bR,8aS,10S,12S,12aR,12bS,14bR)-10,12-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid |
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Traditional Name | (2R,4aS,6aS,6bR,8aS,10S,12S,12aR,12bS,14bR)-10,12-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | [H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C30H48O4/c1-25(2)20-10-11-29(6)21(30(20,7)23(32)16-22(25)31)9-8-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-28(18,29)5/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21-,22-,23-,26+,27+,28+,29+,30-/m0/s1 |
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InChI Key | YOGJVTKYACIRSN-GVGLLMECSA-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 | Species Name | Source | Reference |
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Combretum imberbe | JEOL database | - Katerere, D. R., et al., Phytochemistry 63, 81 (2003)
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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
- Cyclic alcohol
- Secondary alcohol
- 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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General References | - Lv L, Yao C, Yan R, Jiang H, Wang Q, Wang K, Ren S, Jiang S, Xia J, Li S, Yu Y: Lactobacillus acidophilus LA14 Alleviates Liver Injury. mSystems. 2021 Jun 29;6(3):e0038421. doi: 10.1128/mSystems.00384-21. Epub 2021 Jun 15. [PubMed:34128694 ]
- Mufrrih M, Chen B, Chan SW: Zika Virus Induces an Atypical Tripartite Unfolded Protein Response with Sustained Sensor and Transient Effector Activation and a Blunted BiP Response. mSphere. 2021 Jun 30;6(3):e0036121. doi: 10.1128/mSphere.00361-21. Epub 2021 Jun 9. [PubMed:34106769 ]
- Li M, Yang W, Wen J, Loor JJ, Aboragah A, Wang J, Wang S, Li M, Yu L, Hou X, Xu C, Zhang B: Intracellular Ca2+ signaling and ORAI calcium release-activated calcium modulator 1 are associated with hepatic lipidosis in dairy cattle. J Anim Sci. 2021 Jul 1;99(7). pii: 6294792. doi: 10.1093/jas/skab184. [PubMed:34100951 ]
- Spinelli S, Begani G, Guida L, Magnone M, Galante D, D'Arrigo C, Scotti C, Iamele L, De Jonge H, Zocchi E, Sturla L: LANCL1 binds abscisic acid and stimulates glucose transport and mitochondrial respiration in muscle cells via the AMPK/PGC-1alpha/Sirt1 pathway. Mol Metab. 2021 Jun 5;53:101263. doi: 10.1016/j.molmet.2021.101263. [PubMed:34098144 ]
- Nishimura K, Iitaka S, Nakagawa H: Effect of trivalent chromium on erythropoietin production and the prevention of insulin resistance in HepG2 cells. Arch Biochem Biophys. 2021 Sep 15;708:108960. doi: 10.1016/j.abb.2021.108960. Epub 2021 Jun 5. [PubMed:34097902 ]
- Katerere, D. R., et al. (2003). Katerere, D. R., et al., Phytochemistry 63, 81 (2003) . Phytochem..
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