| Record Information |
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| Version | 2.0 |
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| Created at | 2025-08-01 11:45:22 UTC |
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| Updated at | 2025-08-03 00:08:04 UTC |
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| NP-MRD ID | NP0351400 |
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| Natural Product DOI | https://doi.org/10.57994/4441 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-hydroxy-3-oxoursa-1,12-dien-28-oic acid |
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| Description | 2-hydroxy-3-oxoursa-1,12-dien-28-oic acid was first documented in 2025 (PMID: 40679812). |
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| Structure | [H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C=C(O)C(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O InChI=1S/C30H44O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,16-18,21-23,31H,9-15H2,1-7H3,(H,33,34)/t17-,18+,21+,22-,23+,27+,28-,29-,30+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C30H44O4 |
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| Average Mass | 468.6780 Da |
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| Monoisotopic Mass | 468.32396 Da |
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| IUPAC Name | (1S,2R,4aS,6aS,6bR,8aR,12aR,12bR,14bS)-11-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,12b,13,14b-octadecahydropicene-4a-carboxylic acid |
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| Traditional Name | (1S,2R,4aS,6aS,6bR,8aR,12aR,12bR,14bS)-11-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,7,8,8a,12b,13,14b-dodecahydropicene-4a-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C=C(O)C(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O |
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| InChI Identifier | InChI=1S/C30H44O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,16-18,21-23,31H,9-15H2,1-7H3,(H,33,34)/t17-,18+,21+,22-,23+,27+,28-,29-,30+/m1/s1 |
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| InChI Key | NBZYDUVAIBSNNP-WDTJDXSOSA-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, 151 MHz, CDCl3, experimental) | shtwangxin@buu.edu.cn | Beijing Union University | shangxiaoya | 2025-08-01 | 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 | |
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| Chemical Taxonomy |
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| Classification | Not classified |
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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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