| Record Information |
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| Version | 2.0 |
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| Created at | 2023-11-23 12:00:45 UTC |
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| Updated at | 2024-09-03 04:18:07 UTC |
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| NP-MRD ID | NP0332129 |
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| Natural Product DOI | https://doi.org/10.57994/1286 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3β,11α,12,21β-tetrahydroxy-22-oxours-12-en-24-oic acid methyl ester |
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| Description | 3β,11α,12,21β-Tetrahydroxy-22-oxours-12-en-24-oic acid methyl ester belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units. 3β,11α,12,21β-tetrahydroxy-22-oxours-12-en-24-oic acid methyl ester was first documented in 2023 (PMID: 37894536). Based on a literature review very few articles have been published on 3β,11α,12,21β-tetrahydroxy-22-oxours-12-en-24-oic acid methyl ester. |
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| Structure | [H][C@@]12[C@@H](C)[C@H](C)[C@@H](O)C(=O)[C@]1(C)CC[C@]1(C)C2=C(O)[C@@H](O)[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(C(=O)OC)[C@]3([H])CC[C@@]12C InChI=1S/C31H48O7/c1-15-16(2)21(33)25(36)28(4)13-14-29(5)20(19(15)28)22(34)23(35)24-27(3)11-10-18(32)31(7,26(37)38-8)17(27)9-12-30(24,29)6/h15-19,21,23-24,32-35H,9-14H2,1-8H3/t15-,16-,17+,18-,19-,21+,23+,24+,27-,28+,29+,30+,31+/m0/s1 |
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| Synonyms | | Value | Source |
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| 3Β,11α,12,21β-tetrahydroxy-22-oxours-12-en-24-Oate methyl ester | Generator |
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| Chemical Formula | C31H48O7 |
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| Average Mass | 532.7180 Da |
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| Monoisotopic Mass | 532.34000 Da |
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| IUPAC Name | methyl (3S,4R,4aR,6aR,6bS,8aR,10R,11S,12R,12aS,14S,14aR,14bS)-3,10,13,14-tetrahydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylate |
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| Traditional Name | methyl (3S,4R,4aR,6aR,6bS,8aR,10R,11S,12R,12aS,14S,14aR,14bS)-3,10,13,14-tetrahydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-9-oxo-1,2,3,4a,5,6,7,8,10,11,12,12a,14,14a-tetradecahydropicene-4-carboxylate |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]12[C@@H](C)[C@H](C)[C@@H](O)C(=O)[C@]1(C)CC[C@]1(C)C2=C(O)[C@@H](O)[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(C(=O)OC)[C@]3([H])CC[C@@]12C |
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| InChI Identifier | InChI=1S/C31H48O7/c1-15-16(2)21(33)25(36)28(4)13-14-29(5)20(19(15)28)22(34)23(35)24-27(3)11-10-18(32)31(7,26(37)38-8)17(27)9-12-30(24,29)6/h15-19,21,23-24,32-35H,9-14H2,1-8H3/t15-,16-,17+,18-,19-,21+,23+,24+,27-,28+,29+,30+,31+/m0/s1 |
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| InChI Key | SZIOGEGDEPZAOI-BCPPVEIFSA-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_DEPT NMR | 13C NMR Spectrum (1D, 126 MHz, CDCl3, experimental) | kdyang@163.com | Guangxi University | Kedi Yang | 2024-05-09 | View Spectrum | | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | kdyang@163.com | Guangxi University | Kedi Yang | 2023-11-23 | View Spectrum | | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | kdyang@163.com | Guangxi University | Kedi Yang | 2023-11-23 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | kdyang@163.com | Guangxi University | Kedi Yang | 2023-11-23 | View Spectrum | | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | kdyang@163.com | Guangxi University | Kedi Yang | 2023-11-23 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental) | kdyang@163.com | Guangxi University | Kedi Yang | 2023-11-23 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, CDCl3, experimental) | kdyang@163.com | Guangxi University | Kedi Yang | 2023-11-23 | View Spectrum |
| | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| | 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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| Camellia ptilosperma | | |
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| Chemical Taxonomy |
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| Description | This compound belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive 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 | Polyprenols |
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| Direct Parent | Polyprenols |
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| Alternative Parents | |
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| Substituents | - Triterpenoid
- Polyprenol skeleton
- 1-hydroxysteroid
- Hydroxysteroid
- 6-hydroxysteroid
- 2-hydroxysteroid
- Steroid
- Fatty acid ester
- Beta-hydroxy acid
- Fatty acyl
- Monosaccharide
- Hydroxy acid
- Acyloin
- Methyl ester
- Cyclic alcohol
- Alpha-hydroxy ketone
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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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