Record Information |
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Version | 2.0 |
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Created at | 2023-09-27 04:01:27 UTC |
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Updated at | 2024-09-03 04:17:19 UTC |
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NP-MRD ID | NP0331887 |
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Natural Product DOI | https://doi.org/10.57994/0993 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | dihydroxyfarnesyl-triacetate lactone |
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Description | Dihydroxyfarnesyl-triacetate lactone belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on dihydroxyfarnesyl-triacetate lactone. |
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Structure | C\C(CC\C=C(/C)CC[C@H](O)C(C)(C)O)=C/CC1=C(O)C=C(C)OC1=O InChI=1S/C21H32O5/c1-14(9-11-17-18(22)13-16(3)26-20(17)24)7-6-8-15(2)10-12-19(23)21(4,5)25/h8-9,13,19,22-23,25H,6-7,10-12H2,1-5H3/b14-9+,15-8+/t19-/m0/s1 |
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Synonyms | Value | Source |
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Dihydroxyfarnesyl-triacetic acid lactone | Generator |
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Chemical Formula | C21H32O5 |
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Average Mass | 364.4820 Da |
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Monoisotopic Mass | 364.22497 Da |
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IUPAC Name | 3-[(2E,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-4-hydroxy-6-methyl-2H-pyran-2-one |
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Traditional Name | 3-[(2E,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-4-hydroxy-6-methylpyran-2-one |
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CAS Registry Number | Not Available |
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SMILES | C\C(CC\C=C(/C)CC[C@H](O)C(C)(C)O)=C/CC1=C(O)C=C(C)OC1=O |
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InChI Identifier | InChI=1S/C21H32O5/c1-14(9-11-17-18(22)13-16(3)26-20(17)24)7-6-8-15(2)10-12-19(23)21(4,5)25/h8-9,13,19,22-23,25H,6-7,10-12H2,1-5H3/b14-9+,15-8+/t19-/m0/s1 |
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InChI Key | PHKVDUQLDOPNOU-LHDPSMIPSA-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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HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | shuyilin@usc.edu | Not Available | Not Available | 2023-09-27 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental) | shuyilin@usc.edu | Not Available | Not Available | 2023-09-27 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | shuyilin@usc.edu | Not Available | Not Available | 2023-09-27 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | shuyilin@usc.edu | Not Available | Not Available | 2023-09-27 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, experimental) | shuyilin@usc.edu | Not Available | Not Available | 2023-09-27 | View Spectrum |
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Predicted Spectra |
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| Not Available |
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Chemical Shift Submissions |
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| Not Available |
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Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. |
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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 | Terpene lactones |
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Direct Parent | Terpene lactones |
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Alternative Parents | |
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Substituents | - Terpene lactone
- Farsesane sesquiterpenoid
- Sesquiterpenoid
- Pyranone
- Fatty acid ester
- Fatty acyl
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Enol ester
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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