| Record Information |
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| Version | 2.0 |
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| Created at | 2024-06-25 12:43:10 UTC |
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| Updated at | 2024-09-16 20:03:46 UTC |
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| NP-MRD ID | NP0333512 |
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| Natural Product DOI | https://doi.org/10.57994/2966 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Myrothec-15(17)-en-7,19-diol |
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| Description | Myrothec-15(17)-en-7,19-diol belongs to the class of organic compounds known as fusicoccane diterpenoids. These are diterpenoids with a structure based on a 20-carbon dicyclopenta[a,d]cyclooctane skeleton (5->8->5 ring system) known as fusicoccane. Based on a literature review very few articles have been published on Myrothec-15(17)-en-7,19-diol. |
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| Structure | [H][C@@]12C[C@@]3(C)CC[C@@H](C(C)=C)[C@]3([H])CC[C@](O)(CO)[C@]1([H])CC[C@@H]2C InChI=1S/C20H34O2/c1-13(2)15-7-9-19(4)11-16-14(3)5-6-18(16)20(22,12-21)10-8-17(15)19/h14-18,21-22H,1,5-12H2,2-4H3/t14-,15-,16-,17-,18+,19+,20-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C20H34O2 |
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| Average Mass | 306.4900 Da |
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| Monoisotopic Mass | 306.25588 Da |
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| IUPAC Name | (1R,3S,4S,7R,8R,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-(prop-1-en-2-yl)tricyclo[9.3.0.0^{3,7}]tetradecan-8-ol |
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| Traditional Name | (1R,3S,4S,7R,8R,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-(prop-1-en-2-yl)tricyclo[9.3.0.0^{3,7}]tetradecan-8-ol |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]12C[C@@]3(C)CC[C@@H](C(C)=C)[C@]3([H])CC[C@](O)(CO)[C@]1([H])CC[C@@H]2C |
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| InChI Identifier | InChI=1S/C20H34O2/c1-13(2)15-7-9-19(4)11-16-14(3)5-6-18(16)20(22,12-21)10-8-17(15)19/h14-18,21-22H,1,5-12H2,2-4H3/t14-,15-,16-,17-,18+,19+,20-/m0/s1 |
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| InChI Key | KPNDVZOTZLPSLD-INCXTXFYSA-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, 101 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-06-25 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-06-25 | 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 | Not Available |
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| Chemical Taxonomy |
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| Description | This compound belongs to the class of organic compounds known as fusicoccane diterpenoids. These are diterpenoids with a structure based on a 20-carbon dicyclopenta[a,d]cyclooctane skeleton (5->8->5 ring system) known as fusicoccane. |
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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 | Diterpenoids |
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| Direct Parent | Fusicoccane diterpenoids |
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| Alternative Parents | |
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| Substituents | - Fusicoccane diterpenoid
- Long chain fatty alcohol
- Fatty alcohol
- Fatty acyl
- Tertiary alcohol
- Organic oxygen compound
- 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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