Record Information |
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Version | 2.0 |
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Created at | 2024-03-14 02:49:04 UTC |
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Updated at | 2024-11-01 00:37:51 UTC |
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NP-MRD ID | NP0332629 |
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Natural Product DOI | https://doi.org/10.57994/1889 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (5R,8S,9S,10R,13R,14S,17R,20R*,24S*)-21,24-epoxy-25-hydroxycycloart-3-one |
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Description | (5R,8S,9S,10R,13R,14S,17R,20R*,24S*)-21,24-epoxy-25-hydroxycycloart-3-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on (5R,8S,9S,10R,13R,14S,17R,20R*,24S*)-21,24-epoxy-25-hydroxycycloart-3-one. |
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Structure | [H][C@@]1(CC[C@]2(C)C1CC[C@@]13C[C@@]11CCC(=O)C(C)(C)[C@]1([H])CC[C@@]23[H])[C@@]1([H])CC[C@H](OC1)C(C)(C)O InChI=1S/C29H46O3/c1-25(2)21-7-8-22-27(5)13-10-19(18-6-9-24(32-16-18)26(3,4)31)20(27)11-14-29(22)17-28(21,29)15-12-23(25)30/h18-22,24,31H,6-17H2,1-5H3/t18-,19+,20?,21-,22-,24-,27+,28+,29-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C29H46O3 |
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Average Mass | 442.6840 Da |
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Monoisotopic Mass | 442.34470 Da |
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IUPAC Name | (1S,3R,8R,11S,12R,15S)-15-[(3R,6S)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-one |
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Traditional Name | (1S,3R,8R,11S,12R,15S)-15-[(3R,6S)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-one |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]1(CC[C@]2(C)C1CC[C@@]13C[C@@]11CCC(=O)C(C)(C)[C@]1([H])CC[C@@]23[H])[C@@]1([H])CC[C@H](OC1)C(C)(C)O |
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InChI Identifier | InChI=1S/C29H46O3/c1-25(2)21-7-8-22-27(5)13-10-19(18-6-9-24(32-16-18)26(3,4)31)20(27)11-14-29(22)17-28(21,29)15-12-23(25)30/h18-22,24,31H,6-17H2,1-5H3/t18-,19+,20?,21-,22-,24-,27+,28+,29-/m0/s1 |
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InChI Key | DDSOXISIGKMIRY-RKIILYDRSA-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 | 1H NMR Spectrum (1D, 600 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Kanazawa University | Kyoko Nakagawa-Goto | 2024-03-14 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Kanazawa University | Kyoko Nakagawa-Goto | 2024-03-14 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Kanazawa University | Kyoko Nakagawa-Goto | 2024-03-14 | View Spectrum | HMQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Kanazawa University | Kyoko Nakagawa-Goto | 2024-03-14 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Kanazawa University | Kyoko Nakagawa-Goto | 2024-03-14 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Kanazawa University | Kyoko Nakagawa-Goto | 2024-03-14 | 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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delphinensis | | |
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Chemical Taxonomy |
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Description | This compound 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
- 3-oxo-5-alpha-steroid
- Oxosteroid
- 3-oxosteroid
- Steroid
- Oxane
- Tertiary alcohol
- Cyclic ketone
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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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