Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:06:04 UTC |
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Updated at | 2022-09-09 22:06:04 UTC |
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NP-MRD ID | NP0291125 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-hydroxy-6-[3-hydroxy-10-(3-methoxy-3-oxopropyl)-2,6,10-trimethyl-7-oxo-11-(prop-1-en-2-yl)-14-oxatetracyclo[7.5.0.0¹,¹³.0²,⁶]tetradec-8-en-5-yl]-2-methylhept-5-enoic acid |
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Description | 4-Hydroxy-6-[3-hydroxy-10-(3-methoxy-3-oxopropyl)-2,6,10-trimethyl-7-oxo-11-(prop-1-en-2-yl)-14-oxatetracyclo[7.5.0.0¹,¹³.0²,⁶]Tetradec-8-en-5-yl]-2-methylhept-5-enoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 4-hydroxy-6-[3-hydroxy-10-(3-methoxy-3-oxopropyl)-2,6,10-trimethyl-7-oxo-11-(prop-1-en-2-yl)-14-oxatetracyclo[7.5.0.0¹,¹³.0²,⁶]tetradec-8-en-5-yl]-2-methylhept-5-enoic acid is found in Ganoderma applanatum. Based on a literature review very few articles have been published on 4-hydroxy-6-[3-hydroxy-10-(3-methoxy-3-oxopropyl)-2,6,10-trimethyl-7-oxo-11-(prop-1-en-2-yl)-14-oxatetracyclo[7.5.0.0¹,¹³.0²,⁶]Tetradec-8-en-5-yl]-2-methylhept-5-enoic acid. |
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Structure | COC(=O)CCC1(C)C(CC2OC22C1=CC(=O)C1(C)C(CC(O)C21C)C(C)=CC(O)CC(C)C(O)=O)C(C)=C InChI=1S/C31H44O8/c1-16(2)20-14-25-31(39-25)22(28(20,5)10-9-26(35)38-8)15-23(33)29(6)21(13-24(34)30(29,31)7)17(3)11-19(32)12-18(4)27(36)37/h11,15,18-21,24-25,32,34H,1,9-10,12-14H2,2-8H3,(H,36,37) |
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Synonyms | Value | Source |
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4-Hydroxy-6-[3-hydroxy-10-(3-methoxy-3-oxopropyl)-2,6,10-trimethyl-7-oxo-11-(prop-1-en-2-yl)-14-oxatetracyclo[7.5.0.0,.0,]tetradec-8-en-5-yl]-2-methylhept-5-enoate | Generator |
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Chemical Formula | C31H44O8 |
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Average Mass | 544.6850 Da |
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Monoisotopic Mass | 544.30362 Da |
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IUPAC Name | 4-hydroxy-6-[3-hydroxy-10-(3-methoxy-3-oxopropyl)-2,6,10-trimethyl-7-oxo-11-(prop-1-en-2-yl)-14-oxatetracyclo[7.5.0.0^{1,13}.0^{2,6}]tetradec-8-en-5-yl]-2-methylhept-5-enoic acid |
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Traditional Name | 4-hydroxy-6-[3-hydroxy-10-(3-methoxy-3-oxopropyl)-2,6,10-trimethyl-7-oxo-11-(prop-1-en-2-yl)-14-oxatetracyclo[7.5.0.0^{1,13}.0^{2,6}]tetradec-8-en-5-yl]-2-methylhept-5-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)CCC1(C)C(CC2OC22C1=CC(=O)C1(C)C(CC(O)C21C)C(C)=CC(O)CC(C)C(O)=O)C(C)=C |
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InChI Identifier | InChI=1S/C31H44O8/c1-16(2)20-14-25-31(39-25)22(28(20,5)10-9-26(35)38-8)15-23(33)29(6)21(13-24(34)30(29,31)7)17(3)11-19(32)12-18(4)27(36)37/h11,15,18-21,24-25,32,34H,1,9-10,12-14H2,2-8H3,(H,36,37) |
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InChI Key | NIGRBWYNYOEGOL-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
- Medium-chain hydroxy acid
- Medium-chain fatty acid
- Branched fatty acid
- Fatty acid ester
- Heterocyclic fatty acid
- Hydroxy fatty acid
- Oxepane
- Cyclohexenone
- Methyl-branched fatty acid
- Unsaturated fatty acid
- Fatty acyl
- Dicarboxylic acid or derivatives
- Methyl ester
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- 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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