Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 13:27:30 UTC |
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Updated at | 2022-09-12 13:27:30 UTC |
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NP-MRD ID | NP0329242 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-(7-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl formate |
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Description | 14-(7-Hydroxy-6-methylhept-5-en-2-yl)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-5-yl formate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 1-(7-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl formate is found in Ganoderma luteomarginatum. Based on a literature review very few articles have been published on 14-(7-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-5-yl formate. |
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Structure | CC(CCC=C(C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC=O InChI=1S/C31H48O3/c1-21(19-32)9-8-10-22(2)23-13-17-31(7)25-11-12-26-28(3,4)27(34-20-33)15-16-29(26,5)24(25)14-18-30(23,31)6/h9,11,14,20,22-23,26-27,32H,8,10,12-13,15-19H2,1-7H3 |
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Synonyms | Value | Source |
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14-(7-Hydroxy-6-methylhept-5-en-2-yl)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadeca-1(17),9-dien-5-yl formic acid | Generator |
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Chemical Formula | C31H48O3 |
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Average Mass | 468.7220 Da |
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Monoisotopic Mass | 468.36035 Da |
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IUPAC Name | 14-(7-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-yl formate |
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Traditional Name | 14-(7-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-yl formate |
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CAS Registry Number | Not Available |
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SMILES | CC(CCC=C(C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC=O |
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InChI Identifier | InChI=1S/C31H48O3/c1-21(19-32)9-8-10-22(2)23-13-17-31(7)25-11-12-26-28(3,4)27(34-20-33)15-16-29(26,5)24(25)14-18-30(23,31)6/h9,11,14,20,22-23,26-27,32H,8,10,12-13,15-19H2,1-7H3 |
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InChI Key | KLERAWCDVJYHNH-UHFFFAOYSA-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
- 26-hydroxysteroid
- Cholane-skeleton
- Monohydroxy bile acid, alcohol, or derivatives
- Hydroxy bile acid, alcohol, or derivatives
- Bile acid, alcohol, or derivatives
- Steroid ester
- Steroid
- Delta-7-steroid
- Fatty alcohol
- Fatty acyl
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- 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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