Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 06:26:42 UTC |
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Updated at | 2022-09-07 06:26:42 UTC |
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NP-MRD ID | NP0245379 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,3ar,3br,5ar,7s,9ar,9br,11ar)-1-[(2s,5r)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl hexadecanoate |
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Description | (1R,2R,5S,7R,10R,11R,14S,15R)-14-[(2S,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl hexadecanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1s,3ar,3br,5ar,7s,9ar,9br,11ar)-1-[(2s,5r)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl hexadecanoate is found in Arnica lonchophylla. Based on a literature review very few articles have been published on (1R,2R,5S,7R,10R,11R,14S,15R)-14-[(2S,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl hexadecanoate. |
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Structure | CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H](CC[C@@]32C)[C@@](C)(O)CC[C@@H](O)C(C)=C)C1(C)C InChI=1S/C46H82O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-41(48)50-40-29-30-43(6)38(42(40,4)5)28-32-45(8)39(43)25-24-35-36(26-31-44(35,45)7)46(9,49)33-27-37(47)34(2)3/h35-40,47,49H,2,10-33H2,1,3-9H3/t35-,36+,37-,38+,39-,40+,43+,44-,45-,46+/m1/s1 |
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Synonyms | Value | Source |
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(1R,2R,5S,7R,10R,11R,14S,15R)-14-[(2S,5R)-2,5-Dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0,.0,]heptadecan-5-yl hexadecanoic acid | Generator |
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Chemical Formula | C46H82O4 |
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Average Mass | 699.1580 Da |
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Monoisotopic Mass | 698.62131 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H](CC[C@@]32C)[C@@](C)(O)CC[C@@H](O)C(C)=C)C1(C)C |
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InChI Identifier | InChI=1S/C46H82O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-41(48)50-40-29-30-43(6)38(42(40,4)5)28-32-45(8)39(43)25-24-35-36(26-31-44(35,45)7)46(9,49)33-27-37(47)34(2)3/h35-40,47,49H,2,10-33H2,1,3-9H3/t35-,36+,37-,38+,39-,40+,43+,44-,45-,46+/m1/s1 |
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InChI Key | BLZMSIYWRDTTIW-VGCDIZDESA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| 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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Description | 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
- 24-hydroxysteroid
- 20-hydroxysteroid
- Steroid ester
- 14-alpha-methylsteroid
- Hydroxysteroid
- Steroid
- Fatty acid ester
- Fatty acyl
- Tertiary alcohol
- Secondary alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- 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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